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CAS 107900-76-5 Gadermandiol molecular structure lightbox
CAS RN: 107900-76-5

Gadermandiol

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Batchno.20260115 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS107900-76-5
  • Purity/Analytical Methods: >99.0%
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107900-76-5 / (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one | (5R,10S,13R,14R,17R)-17-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one | RefChem:1050619

Standard CAS: 107900-76-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107900-76-5
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,25+,28-,29-,30+/m1/s1
InChIKey
AAJIHHYEPHRIET-XEFAKFPISA-N
Synonyms
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (5R,10S,13R,14R,17R)-17-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one RefChem:1050619 (+)-Ganodermanondiol SCHEMBL902968

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
134.66
TPSA
57.53

LogP / Solubility

WLOGP
6.63
MLOGP
5.86
XLogP3
5.8
Consensus LogP
6.1
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
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)
-0.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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