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CAS 116963-87-2 manwuweizic acid molecular structure lightbox
CAS RN: 116963-87-2

manwuweizic acid

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  • Product code: starshine_CAS116963-87-2
  • Purity/Analytical Methods: >99.0%
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116963-87-2 / (Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

(Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid | SCHEMBL31613793 | DA-65243

Standard CAS: 116963-87-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116963-87-2
Multi CAS
Yes
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,20,22-23H,1,8-9,11-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,28+,29-,30+/m1/s1
InChIKey
SOWPPACPMKVOEL-XKHWUHGNSA-N
Synonyms
(Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid SCHEMBL31613793 DA-65243 G89090

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
137.5
TPSA
74.6

LogP / Solubility

WLOGP
7.8
MLOGP
6.9
XLogP3
7.7
Consensus LogP
7.47
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-9.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.28
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)
-0.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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