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CAS 97210-12-3 Methyl ganoderate D molecular structure lightbox
CAS RN: 97210-12-3

Methyl ganoderate D

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Batchno.20250319 5mg Out of stock 8-10 business days Inquiry
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97210-12-3 / methyl (6R)-6-[(7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

methyl ganoderate D | FS-10601

Standard CAS: 97210-12-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97210-12-3
Multi CAS
Yes
Molecular Formula
C31H44O7
Molecular Weight
528.700000
Exact Mass
528.308704
SMILES
CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,33H,9-15H2,1-8H3/t16-,17?,19-,20+,22?,29+,30-,31+/m1/s1
InChIKey
UVKCTPQUWRXRPX-QLPLZVABSA-N
Synonyms
methyl ganoderate D FS-10601

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
140.81
TPSA
114.81

LogP / Solubility

WLOGP
4.43
MLOGP
3.94
XLogP3
2.2
Consensus LogP
3.52
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-2.8

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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