CAS RN: 465-16-7

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Batchno.20260415 100mg In stock Shanghai, Shenzhen Inquiry
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  • Product code: starshine_CAS465-16-7
  • Purity/Analytical Methods: >99.0%
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465-16-7 / [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Standard CAS: 465-16-7 Multi CAS: Yes

Basic Information

CAS
465-16-7
Multi CAS
Yes
Molecular Formula
C32H48O9
Molecular Weight
576.700000
Exact Mass
576.329833
InChI
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20?,21-,22?,23?,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
InChIKey
JLPDBLFIVFSOCC-KRNKPDPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
147.28
TPSA
120.75

LogP / Solubility

WLOGP
3.68
MLOGP
3.28
XLogP3
2.4
Consensus LogP
3.12
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-3.62

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
10

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