CAS RN: 107160-24-7
Pyrocincholic acid methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250428 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS107160-24-7
- Purity/Analytical Methods: >99.0%
107160-24-7 / methyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
Pyrocincholic acid methyl ester | methyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate | orb1984169
Basic Information
CAS
107160-24-7
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C)C)O
InChI
InChI=1S/C30H48O3/c1-26(2)16-17-30(25(32)33-7)15-10-20-19(21(30)18-26)8-9-23-28(20,5)13-11-22-27(3,4)24(31)12-14-29(22,23)6/h21-24,31H,8-18H2,1-7H3/t21-,22-,23-,24-,28-,29-,30+/m0/s1
InChIKey
HVJLCVYGDWRBEN-DVXVSMJQSA-N
Synonyms
Pyrocincholic acid methyl ester
methyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
orb1984169
AKOS032962386
FS-10111
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
132.51
TPSA
46.53
LogP / Solubility
WLOGP
7.08
MLOGP
6.26
XLogP3
7
Consensus LogP
6.78
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
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)
-0.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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