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CAS 115783-35-2 15,16-Dihydro-15-Methoxy-16-oxohardwickiic acid molecular structure lightbox
CAS RN: 115783-35-2

15,16-Dihydro-15-Methoxy-16-oxohardwickiic acid

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  • Product code: starshine_CAS115783-35-2
  • Purity/Analytical Methods: >99.0%
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115783-35-2 / (4aR,5S,6R,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

15,16-Dihydro-15-methoxy-16-oxohardwickiic acid | 5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid | QEA78335

Standard CAS: 115783-35-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115783-35-2
Multi CAS
Yes
Molecular Formula
C21H30O5
Molecular Weight
362.500000
Exact Mass
362.209324
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)C
InChI
InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(22)23)6-5-7-16(21)20(13,2)11-9-14-12-17(25-4)26-19(14)24/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,22,23)/t13-,16-,17?,20+,21+/m1/s1
InChIKey
LKCDRCCSEGFFNK-CULFUZIZSA-N
Synonyms
15,16-Dihydro-15-methoxy-16-oxohardwickiic acid 5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid QEA78335 MFCD20274616 AKOS032948229

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.26
TPSA
72.83

LogP / Solubility

WLOGP
4.09
MLOGP
3.61
XLogP3
4.9
Consensus LogP
4.2
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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
Yes
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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