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CAS 104987-11-3 Tacrolimus molecular structure lightbox
CAS RN: 104987-11-3

Tacrolimus

Product Availability

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11 package records11 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 100g In stock Shanghai Inquiry
Batchno.20250723 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250523 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260621 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260628 25g In stock Shanghai Inquiry
Batchno.20251120 50mg In stock Shanghai, Wuhan Inquiry
Batchno.20250628 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260223 10mg In stock Inquiry
Batchno.20260103 1g In stock Inquiry
Batchno.20260613 250mg In stock Inquiry
Batchno.20260511 50mg In stock Inquiry
  • Product code: SSC-006749
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104987-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

104987-11-3 / (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone | 1,14-dihydroxy-12-(1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl)-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo(22.3.1.04,9)octacos-18-ene-2,3,10,16-tetrone | RefChem:1099365

Standard CAS: 104987-11-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104987-11-3
Multi CAS
Yes
Molecular Formula
C44H69NO12
Molecular Weight
804.000000
Exact Mass
803.481977
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
InChI
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
QJJXYPPXXYFBGM-LFZNUXCKSA-N
Synonyms
1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone 1,14-dihydroxy-12-(1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl)-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo(22.3.1.04,9)octacos-18-ene-2,3,10,16-tetrone RefChem:1099365 Tacrolimus-13C,D2 19-Epi FK-506

Physical Properties

Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: -20 °C Keep in a dry place. /FK-506 monohydrate/ Store at 25 °C (77 °F); excursions permitted to 15 °C-30 °C (59 °F-86 °F). Store at room temperature 25 °C (77 °F); excursions permitted to 15 deg - 30 °C (59 deg - 86 °F).

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
212.59
TPSA
178.36

LogP / Solubility

WLOGP
4.64
MLOGP
4.15
XLogP3
2.7
Consensus LogP
3.83
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (92.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H372 (91.5%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501 P264, P270, P301+P316, P321, P330, P405, and P501

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