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CAS 135357-25-4 ganosporeric acid A molecular structure lightbox
CAS RN: 135357-25-4

ganosporeric acid A

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Batchno.20250720 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS135357-25-4
  • Purity/Analytical Methods: >99.0%
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135357-25-4 / (2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

Standard CAS: 135357-25-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135357-25-4
Multi CAS
No
Molecular Formula
C30H38O8
Molecular Weight
526.600000
Exact Mass
526.256668
SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19?,28+,29+,30+/m1/s1
InChIKey
AKWNYHCILPEENZ-GESKOEBASA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
135.82
TPSA
139.72

LogP / Solubility

WLOGP
3.73
MLOGP
3.32
XLogP3
1.6
Consensus LogP
2.88
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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