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CAS 21688-61-9 (13α,14β,17α)-16β-Hydroxy-5α-lanosta-7,24-dien-3-one molecular structure lightbox
CAS RN: 21688-61-9

(13α,14β,17α)-16β-Hydroxy-5α-lanosta-7,24-dien-3-one

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Batch No.PackageAvailabilityInquiry
Batchno.20250521 1mg Out of stock Inquiry
  • Product code: starshine_CAS21688-61-9
  • Purity/Analytical Methods: >99.0%
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21688-61-9 / (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 21688-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21688-61-9
Multi CAS
No
Molecular Formula
C30H48O2
Molecular Weight
440.700000
Exact Mass
440.365431
SMILES
C[C@H](CCC=C(C)C)[C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI
InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1
InChIKey
YORJEFOAAXJWIS-QOXWJFHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
133.2
TPSA
37.3

LogP / Solubility

WLOGP
7.51
MLOGP
6.64
XLogP3
7.5
Consensus LogP
7.22
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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)
-0.07

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

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