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CAS 123621-00-1 Clerosterol glucoside molecular structure lightbox
CAS RN: 123621-00-1

Clerosterol glucoside

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Batchno.20260206 5mg Out of stock Inquiry
  • Product code: starshine_CAS123621-00-1
  • Purity/Analytical Methods: >99.0%
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123621-00-1 / (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 123621-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123621-00-1
Multi CAS
No
Molecular Formula
C35H58O6
Molecular Weight
574.800000
Exact Mass
574.423340
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
InChI
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChIKey
FKZKAGYCKXYXKP-VPFCYKORSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.89
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
160.83
TPSA
99.38

LogP / Solubility

WLOGP
5.77
MLOGP
5.12
XLogP3
7.7
Consensus LogP
6.2
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.13

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
10

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