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CAS 100440-26-4 Lanost-8-en-26-oic acid, 15-hydroxy-3,7,11,23-tetraoxo-, (15α)- molecular structure lightbox
CAS RN: 100440-26-4

Lanost-8-en-26-oic acid, 15-hydroxy-3,7,11,23-tetraoxo-, (15α)-

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  • Product code: starshine_CAS100440-26-4
  • Purity/Analytical Methods: >99.0%
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100440-26-4 / (6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

6-(15-Hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid | Lanost-8-en-26-oic acid, 15-hydroxy-3,7,11,23-tetraoxo-, (15alpha)- | AKOS040756409

Standard CAS: 100440-26-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100440-26-4
Multi CAS
Yes
Molecular Formula
C30H42O7
Molecular Weight
514.600000
Exact Mass
514.293054
SMILES
C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23,35H,8-14H2,1-7H3,(H,36,37)
InChIKey
KIJCKCLHIXLFEW-UHFFFAOYSA-N
Synonyms
6-(15-Hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid Lanost-8-en-26-oic acid, 15-hydroxy-3,7,11,23-tetraoxo-, (15alpha)- AKOS040756409 DA-73646 15-Hydroxy-3,7,11,23-tetraoxolanost-8-en-26-oic acid

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
136.43
TPSA
125.81

LogP / Solubility

WLOGP
4.34
MLOGP
3.86
XLogP3
2.6
Consensus LogP
3.6
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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