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CAS 107752-10-3 Methyl 7β,15-dihydroxydehydroabietate molecular structure lightbox
CAS RN: 107752-10-3

Methyl 7β,15-dihydroxydehydroabietate

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  • Product code: starshine_CAS107752-10-3
  • Purity/Analytical Methods: >99.0%
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107752-10-3 / methyl (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Methyl 7beta,15-dihydroxydehydroabietate | methyl (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate | orb1990515

Standard CAS: 107752-10-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107752-10-3
Multi CAS
Yes
Molecular Formula
C21H30O4
Molecular Weight
346.500000
Exact Mass
346.214409
SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)OC
InChI
InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17+,20+,21+/m0/s1
InChIKey
MRTXWRPVFGYIEY-XWDORNJCSA-N
Synonyms
Methyl 7beta,15-dihydroxydehydroabietate methyl (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate orb1990515 AKOS032962729

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.08
TPSA
66.76

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
3.2
Consensus LogP
3.32
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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