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CAS 1174-69-2 (20S)-5-beta-pregnane-3alpha,20-diol diacetate molecular structure lightbox
CAS RN: 1174-69-2

(20S)-5-beta-pregnane-3alpha,20-diol diacetate

  • Product code: SSC-017238
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1174-69-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1174-69-2 / [(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

NS00081522

Standard CAS: 1174-69-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1174-69-2
Multi CAS
Yes
Molecular Formula
C25H40O4
Molecular Weight
404.600000
Exact Mass
404.292660
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15-,18+,19+,20-,21+,22-,23-,24-,25+/m0/s1
InChIKey
VDZDKQBSTYNFGG-BNPPXZMESA-N
Synonyms
NS00081522

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
112
TPSA
52.6

LogP / Solubility

WLOGP
5.53
MLOGP
4.89
XLogP3
6.3
Consensus LogP
5.57
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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