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CAS 93129-94-3 (1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R,5S)-5-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol molecular structure lightbox
CAS RN: 93129-94-3

(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R,5S)-5-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS93129-94-3
  • Purity/Analytical Methods: >99.0%
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93129-94-3 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate

Standard CAS: 93129-94-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93129-94-3
Multi CAS
Yes
Molecular Formula
C27H46O4
Molecular Weight
434.700000
Exact Mass
434.339610
InChI
InChI=1S/C27H44O3.H2O/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4;/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3;1H2/b20-9+,21-10-;/t18-,22-,23-,24+,25-,26+,27-;/m1./s1
InChIKey
UCLYOJXQGOXQKJ-XXBHHXRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
127.58
TPSA
92.19

LogP / Solubility

WLOGP
4.74
MLOGP
4.2
XLogP3
4.74
Consensus LogP
4.56
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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)
-2.01

Drug-likeness / Medicinal Chemistry

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

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