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CAS 1616-93-9 [(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl -1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate molecular structure lightbox
CAS RN: 1616-93-9

[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl -1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

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  • Product code: starshine_CAS1616-93-9
  • Purity/Analytical Methods: >99.0%
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1616-93-9 / [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

Standard CAS: 1616-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616-93-9
Multi CAS
No
Molecular Formula
C32H52O2
Molecular Weight
468.800000
Exact Mass
468.396731
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
InChI
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1
InChIKey
UMRPOGLIBDXFNK-ZYGITSNFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
140.27
TPSA
26.3

LogP / Solubility

WLOGP
8.74
MLOGP
7.72
XLogP3
9.7
Consensus LogP
8.72
Log S (ESOL)
-8.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.63

Drug-likeness / Medicinal Chemistry

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

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