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CAS 17086-76-9 Cyasterone molecular structure lightbox
CAS RN: 17086-76-9

Cyasterone

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  • Product code: starshine_CAS17086-76-9
  • Purity/Analytical Methods: >99.0%
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17086-76-9 / (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

Standard CAS: 17086-76-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17086-76-9
Multi CAS
No
Molecular Formula
C29H44O8
Molecular Weight
520.700000
Exact Mass
520.303618
SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
InChI
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
NEFYSBQJYCICOG-YSEUJXISSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
133.9
TPSA
144.52

LogP / Solubility

WLOGP
1.89
MLOGP
1.7
XLogP3
1
Consensus LogP
1.53
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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