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CAS 55700-58-8 (3S,6R)-6-[(1R,3aR,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidene-cyc lohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-y l]-2-methyl-heptane-2,3-diol molecular structure lightbox
CAS RN: 55700-58-8

(3S,6R)-6-[(1R,3aR,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidene-cyc lohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-y l]-2-methyl-heptane-2,3-diol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250921 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS55700-58-8
  • Purity/Analytical Methods: >99.0%
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55700-58-8 / 6-[4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Standard CAS: 55700-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55700-58-8
Multi CAS
Yes
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3
InChIKey
FCKJYANJHNLEEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
124.04
TPSA
60.69

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
5
Consensus LogP
5.25
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-1.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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