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CAS 16962-90-6 (13α,14β,17α,20R)-22,25-Epoxy-23,24-dihydroxy-5α-lanost-7-en-3-one molecular structure lightbox
CAS RN: 16962-90-6

(13α,14β,17α,20R)-22,25-Epoxy-23,24-dihydroxy-5α-lanost-7-en-3-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260105 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS16962-90-6
  • Purity/Analytical Methods: >99.0%
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16962-90-6 / (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 16962-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16962-90-6
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H]5[C@@H]([C@@H](C(O5)(C)C)O)O
InChI
InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1
InChIKey
QVEUBDDZMCFHNJ-BZXSMNKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.11
TPSA
66.76

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
5.5
Consensus LogP
5.42
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
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)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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