10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one

HCID 440CAS 601-57-0

基本情報

標準SMILES: CC(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: NYOXRYYXRWJDKP-UHFFFAOYSA-N
分子式: C27H44O
平均分子量: 384.6 g/mol
単同位体質量: 384.33921603

概要

10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is a cholestanoid.

名称と識別子

優先名称: 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one
IUPAC: 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

名称と別名

10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:105718917-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one4-Cholestenonedelta-4-Cholesten-3-oneNCIOpen2_008122CERAPP_28175orb1301965SCHEMBL1688732DTXSID50862271

名称をさらに表示

CHEBI:180953NYOXRYYXRWJDKP-UHFFFAOYSA-NNSC63000BBL028484MFCD00277694NSC134926SBB058089STL372847

データベース識別子

CAS: 601-57-0
PubChem CID: 440
DTXSID: DTXSID50862271
ChEBI: CHEBI:180953

物性

構造計算による物性

XLogP: 8.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 5
重原子数: 28
形式電荷: 0
複雑度: 630