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CAS 104759-35-5 (24E)-3-Oxo-5α-lanosta-7,9(11),24-trien-26-oic acid molecular structure lightbox
CAS RN: 104759-35-5

(24E)-3-Oxo-5α-lanosta-7,9(11),24-trien-26-oic acid

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  • Product code: starshine_CAS104759-35-5
  • Purity/Analytical Methods: >99.0%
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104759-35-5 / (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

Tyromycic acid | (E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid | (24E)-3-Oxo-5alpha-lanosta-7,9(11),24-trien-26-oic acid

Standard CAS: 104759-35-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104759-35-5
Multi CAS
Yes
Molecular Formula
C30H44O3
Molecular Weight
452.700000
Exact Mass
452.329045
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1
InChIKey
AQUHIKXTCOSRFY-YAMUFALGSA-N
Synonyms
Tyromycic acid (E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid (24E)-3-Oxo-5alpha-lanosta-7,9(11),24-trien-26-oic acid Ganoderic acid S? SCHEMBL29934590

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
133.75
TPSA
54.37

LogP / Solubility

WLOGP
7.53
MLOGP
6.65
XLogP3
7
Consensus LogP
7.06
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
-0.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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