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CAS 10163-83-4 11α-Acetoxy-3β,14β-dihydroxy-12β-[(3-methyl-1-oxobutyl)oxy]pregn-5-en-20-one molecular structure lightbox
CAS RN: 10163-83-4

11α-Acetoxy-3β,14β-dihydroxy-12β-[(3-methyl-1-oxobutyl)oxy]pregn-5-en-20-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260424 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS10163-83-4
  • Purity/Analytical Methods: >99.0%
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10163-83-4 / [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

Drevogenin A | [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate | 14-beta-Pregn-5-en-20-one, 3-beta,11-alpha,12-beta,14-tetrahydroxy-, 11-acetate 12-isovalerate

Standard CAS: 10163-83-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10163-83-4
Multi CAS
Yes
Molecular Formula
C28H42O7
Molecular Weight
490.600000
Exact Mass
490.293054
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1
InChIKey
VZYFPJYRFFDDKS-GJULNNQYSA-N
Synonyms
Drevogenin A [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate 14-beta-Pregn-5-en-20-one, 3-beta,11-alpha,12-beta,14-tetrahydroxy-, 11-acetate 12-isovalerate Pregn-5-en-20-one, 11-(acetyloxy)-3,14-dihydroxy-12-(3-methyl-1-oxobutoxy)-, (3-beta,11-alpha,12-beta,14-beta)- ((3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-12-yl) 3-methylbutanoate

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
129
TPSA
110.13

LogP / Solubility

WLOGP
3.74
MLOGP
3.33
XLogP3
2.9
Consensus LogP
3.32
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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