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CAS 155801-00-6 25-Methoxyalisol A molecular structure lightbox
CAS RN: 155801-00-6

25-Methoxyalisol A

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Batchno.20250430 5mg Out of stock Inquiry
  • Product code: starshine_CAS155801-00-6
  • Purity/Analytical Methods: >99.0%
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155801-00-6 / (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 155801-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155801-00-6
Multi CAS
No
Molecular Formula
C31H52O5
Molecular Weight
504.700000
Exact Mass
504.381475
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)OC)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI
InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1
InChIKey
GSXGAZVWBLDJCJ-HQLNBPMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
142.32
TPSA
86.99

LogP / Solubility

WLOGP
5.45
MLOGP
4.83
XLogP3
4.4
Consensus LogP
4.89
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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