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CAS 566-97-2 (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol molecular structure lightbox
CAS RN: 566-97-2

(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS566-97-2
  • Purity/Analytical Methods: >99.0%
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566-97-2 / 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 566-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
566-97-2
Multi CAS
Yes
Molecular Formula
C27H46O
Molecular Weight
386.700000
Exact Mass
386.354866
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3
InChIKey
QETLKNDKQOXZRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.12
TPSA
20.23

LogP / Solubility

WLOGP
7.53
MLOGP
6.65
XLogP3
8
Consensus LogP
7.39
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
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)
0.27

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
6.5

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