kansenone

Compound Structure:

Synonyms:

(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one; kansenone

Compound ID:

NMPC-1181

PubChem ID:

21629615

Molecular Formula:

C30H48O2

Canonical SMILES:

CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C

InChIKey:

TVMGQCAMNPECHD-KUABDJQUSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	440.7 g/mol
XLogP3-AA	8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	440.365430770 g/mol
Monoisotopic Mass	440.365430770 g/mol
Topological Polar Surface Area	37.3Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	843
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Euphorbia deightonii

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