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CAS 117704-25-3 Doramectin molecular structure lightbox
CAS RN: 117704-25-3

Doramectin

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 200mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-017541
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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: 1g
  • Available purity: ＞97%
  • 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 117704-25-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

117704-25-3 / (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

SCHEMBL29473285 | Q906534

Standard CAS: 117704-25-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
117704-25-3
Multi CAS
Yes
Molecular Formula
C50H74O14
Molecular Weight
899.100000
Exact Mass
898.507857
SMILES
C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O
InChI
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
InChIKey
QLFZZSKTJWDQOS-YDBLARSUSA-N
Synonyms
SCHEMBL29473285 Q906534

Physical Properties

Melting Point
116-119 °C

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
3
Molar refractivity
234.43
TPSA
170.06

LogP / Solubility

WLOGP
5.91
MLOGP
5.29
XLogP3
4.5
Consensus LogP
5.23
Log S (ESOL)
-8.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.25
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.01

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 Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (36.9%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (29.7%): Harmful if swallowed [Warning Acute toxicity, oral] H360 (31.5%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (30.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P280, P301+P316, P301+P317, P308+P316, P318, P319, P321, P330, P391, P405, and P501

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