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CAS 104987-30-6 Dihydro-FK506 molecular structure lightbox
CAS RN: 104987-30-6

Dihydro-FK506

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  • Product code: starshine_CAS104987-30-6
  • Purity/Analytical Methods: >99.0%
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104987-30-6 / (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-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

Tsukubamycin B | Dihydro-FK-506 | UNII-0SDH06DWVW

Standard CAS: 104987-30-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104987-30-6
Multi CAS
Yes
Molecular Formula
C44H71NO12
Molecular Weight
806.000000
Exact Mass
805.497627
SMILES
CCC[C@@H]1/C=C(/C[C@@H](C[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](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C44H71NO12/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/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
RQYGKZGKXDOUEO-LFZNUXCKSA-N
Synonyms
Tsukubamycin B Dihydro-FK-506 UNII-0SDH06DWVW 0SDH06DWVW (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-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
212.69
TPSA
178.36

LogP / Solubility

WLOGP
4.86
MLOGP
4.35
XLogP3
3.1
Consensus LogP
4.1
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-9.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
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)
-4.18

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
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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