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CAS 216011-55-1 15,16-Epoxy-12S-hydroxylabda-8(17),13(16),14-triene molecular structure lightbox
CAS RN: 216011-55-1

15,16-Epoxy-12S-hydroxylabda-8(17),13(16),14-triene

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS216011-55-1
  • Purity/Analytical Methods: >99.0%
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216011-55-1 / (1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanol

Standard CAS: 216011-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216011-55-1
Multi CAS
No
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@@H](C3=COC=C3)O)(C)C
InChI
InChI=1S/C20H30O2/c1-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(21)15-8-11-22-13-15/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3/t16-,17-,18-,20+/m0/s1
InChIKey
HJODEDKXJPYIBN-CGBFIWBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.38
TPSA
33.37

LogP / Solubility

WLOGP
5.5
MLOGP
4.85
XLogP3
5.1
Consensus LogP
5.15
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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