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CAS 1188281-98-2 ent-14,16-Epoxy-8-pimarene-3,15-diol molecular structure lightbox
CAS RN: 1188281-98-2

ent-14,16-Epoxy-8-pimarene-3,15-diol

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Batchno.20250406 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1188281-98-2
  • Purity/Analytical Methods: >99.0%
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1188281-98-2 / (1R,3aR,5aS,7R,9aR,11aR)-6,6,9a,11a-tetramethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol

ent-14,16-Epoxy-8-pimarene-3,15-diol | (1R,3aR,5aS,7R,9aR,11aR)-6,6,9a,11a-tetramethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol | ent-14beta,16-Epoxy-8-pimarene-3beta,15alpha-diol

Standard CAS: 1188281-98-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1188281-98-2
Multi CAS
Yes
Molecular Formula
C20H32O3
Molecular Weight
320.500000
Exact Mass
320.235145
SMILES
C[C@@]12CC[C@H](C([C@H]1CCC3=C2CC[C@]4([C@@H]3OC[C@@H]4O)C)(C)C)O
InChI
InChI=1S/C20H32O3/c1-18(2)14-6-5-12-13(19(14,3)10-8-15(18)21)7-9-20(4)16(22)11-23-17(12)20/h14-17,21-22H,5-11H2,1-4H3/t14-,15-,16+,17-,19+,20-/m1/s1
InChIKey
OJVSSCWLDLYDFI-WRPXMVFYSA-N
Synonyms
ent-14,16-Epoxy-8-pimarene-3,15-diol (1R,3aR,5aS,7R,9aR,11aR)-6,6,9a,11a-tetramethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol ent-14beta,16-Epoxy-8-pimarene-3beta,15alpha-diol orb1682688 (1R,3aR,5aS,7R,9aR,11aR)-1,2,3a,4,5,5a,6,7,8,9,9a,10,11,11a-Tetradecahydro-6,6,9a,11a-tetramethylphenanthro[1,2-b]furan-1,7-diol

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.97
TPSA
49.69

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
2.6
Consensus LogP
3.03
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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