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CAS 191729-45-0 (3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one molecular structure lightbox
CAS RN: 191729-45-0

(3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one

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5 package records4 with current stock3 grade groups
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Batchno.20260621 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS191729-45-0
  • Purity/Analytical Methods: >99.0%
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191729-45-0 / [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate

Standard CAS: 191729-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191729-45-0
Multi CAS
No
Molecular Formula
C42H66O14
Molecular Weight
795.000000
Exact Mass
794.445257
SMILES
CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C
InChI
InChI=1S/C42H66O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h20,22-23,25-36,38,45-46H,11-19H2,1-10H3/t20?,22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1
InChIKey
HRSFCYYMBMDMOU-ZIAOJATMSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.93
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
2
Molar refractivity
197.76
TPSA
178.04

LogP / Solubility

WLOGP
4.02
MLOGP
3.61
XLogP3
3.3
Consensus LogP
3.64
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.71

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

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