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CAS 141360-89-6 Ergosta-7,24(28)-dien-6-one,2,3,14,20,22-pentahydroxy-, (2b,3b,5b,22R)- molecular structure lightbox
CAS RN: 141360-89-6

Ergosta-7,24(28)-dien-6-one,2,3,14,20,22-pentahydroxy-, (2b,3b,5b,22R)-

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5 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS141360-89-6
  • Purity/Analytical Methods: >99.0%
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141360-89-6 / (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Standard CAS: 141360-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141360-89-6
Multi CAS
No
Molecular Formula
C28H44O6
Molecular Weight
476.600000
Exact Mass
476.313789
SMILES
CC(C)C(=C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
OQDKHYZVFZGSRC-DWJOQFFMSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
129.67
TPSA
118.22

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
2.3
Consensus LogP
2.6
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.56

Drug-likeness / Medicinal Chemistry

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

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