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CAS 5696-58-2 estrane-3,17-dione molecular structure lightbox
CAS RN: 5696-58-2

estrane-3,17-dione

  • Product code: SSC-164988
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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: 0.1g
  • 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 5696-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

5696-58-2 / (8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

Standard CAS: 5696-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5696-58-2
Multi CAS
Yes
Molecular Formula
C18H26O2
Molecular Weight
274.400000
Exact Mass
274.193280
InChI
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1
InChIKey
CRDKSBHJIGNEOH-LJRKRDDSSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.89
H-bond acceptors
2
Molar refractivity
77.12
TPSA
34.14

LogP / Solubility

WLOGP
3.78
MLOGP
3.33
XLogP3
3.2
Consensus LogP
3.44
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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