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CAS 10109-76-9 3,3-DiMethoxyestra-5(10),9(11)-dien-17-one molecular structure lightbox
CAS RN: 10109-76-9

3,3-DiMethoxyestra-5(10),9(11)-dien-17-one

  • Product code: SSC-001954
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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 10109-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

10109-76-9 / (8S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

3,3-dimethoxyestra-5(10),9(11)-dien-17-one | (8S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one | Estra-5(10),9(11)-diene-3,17-dione 3-(Dimethyl Acetal); (8S,13S,14S)-3,3-dimethoxy-13-methyl-3,4,6,7,8,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H)-one;

Standard CAS: 10109-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10109-76-9
Multi CAS
Yes
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC(C4)(OC)OC
InChI
InChI=1S/C20H28O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h8,16-17H,4-7,9-12H2,1-3H3/t16-,17+,19+/m1/s1
InChIKey
YEOAIJNHLPFTRM-AOIWGVFYSA-N
Synonyms
3,3-dimethoxyestra-5(10),9(11)-dien-17-one (8S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one Estra-5(10),9(11)-diene-3,17-dione 3-(Dimethyl Acetal); (8S,13S,14S)-3,3-dimethoxy-13-methyl-3,4,6,7,8,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H)-one; SCHEMBL2531999 DTXSID201268887

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
88.89
TPSA
35.53

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
2
Consensus LogP
3.29
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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