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CAS 64929-59-5 (13S,14S,17S)-3,6-Dioxo-16β-hydroxylanosta-7,24-diene-21-oic acid γ-lactone molecular structure lightbox
CAS RN: 64929-59-5

(13S,14S,17S)-3,6-Dioxo-16β-hydroxylanosta-7,24-diene-21-oic acid γ-lactone

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Batch No.PackageAvailabilityInquiry
Batchno.20250310 1mg Out of stock Inquiry
  • Product code: starshine_CAS64929-59-5
  • Purity/Analytical Methods: >99.0%
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64929-59-5 / (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione

Standard CAS: 64929-59-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64929-59-5
Multi CAS
Yes
Molecular Formula
C30H42O4
Molecular Weight
466.700000
Exact Mass
466.308310
InChI
InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1
InChIKey
TZPDGDWBWUZEAM-LPYLZKPHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
131.79
TPSA
60.44

LogP / Solubility

WLOGP
6.24
MLOGP
5.52
XLogP3
5.8
Consensus LogP
5.85
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
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)
-1.14

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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