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CAS 35833-72-8 3α,20-Dihydroxy-4,4,14-trimethyl-18-nor-5α-cholan-24-oic acid γ-lactone molecular structure lightbox
CAS RN: 35833-72-8

3α,20-Dihydroxy-4,4,14-trimethyl-18-nor-5α-cholan-24-oic acid γ-lactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251102 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS35833-72-8
  • Purity/Analytical Methods: >99.0%
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35833-72-8 / (5S)-5-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one

Standard CAS: 35833-72-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35833-72-8
Multi CAS
Yes
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,24+,25-,26-,27+/m1/s1
InChIKey
AHDUWGQSZYSNEY-BWNRNTQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.96
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
118.74
TPSA
46.53

LogP / Solubility

WLOGP
6.13
MLOGP
5.42
XLogP3
6.9
Consensus LogP
6.15
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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