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CAS 103773-62-2 GANODERIC ACID C2 molecular structure lightbox
CAS RN: 103773-62-2

GANODERIC ACID C2

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  • Product code: starshine_CAS103773-62-2
  • Purity/Analytical Methods: >99.0%
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103773-62-2 / (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

RefChem:351062 | Lanost-8-en-26-oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)- | Lanost-8-en-26-Oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)-(9ci)

Standard CAS: 103773-62-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103773-62-2
Multi CAS
Yes
Molecular Formula
C30H46O7
Molecular Weight
518.700000
Exact Mass
518.324354
SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O
InChI
InChI=1S/C30H46O7/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/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1
InChIKey
RERVSJVGWKIGTJ-RQLZKMEDSA-N
Synonyms
RefChem:351062 Lanost-8-en-26-oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)- Lanost-8-en-26-Oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)-(9ci) GanodericAcidC2 C30H46O7

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.83
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
138.43
TPSA
132.13

LogP / Solubility

WLOGP
3.92
MLOGP
3.49
XLogP3
2.5
Consensus LogP
3.3
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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