![CAS 23044-80-6 (2S,3R,5R,9R,10S,11R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23044-80-6.gif)
CAS RN: 23044-80-6
(2S,3R,5R,9R,10S,11R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251126 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS23044-80-6
- Purity/Analytical Methods: >99.0%
23044-80-6 / (2S,3R,5R,9R,10R,11R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Basic Information
CAS
23044-80-6
Multi CAS
No
Molecular Formula
C27H44O7
Molecular Weight
480.600000
Exact Mass
480.308704
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CCC2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
InChI
InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
InChIKey
LQGNCUXDDPRDJH-UKTRSHMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
6
Molar refractivity
126.53
TPSA
138.45
LogP / Solubility
WLOGP
1.71
MLOGP
1.54
XLogP3
0.7
Consensus LogP
1.32
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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