ISDA: 9OHD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CBA

IUPAC Name: methyl cholate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@H]2CC[C@H]3[C@@H]4CCCC4CC[C@@H]3C2C1

InChI: InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1

InChI Key: UACIBCPNAKBWHX-ROIMOXLHSA-N

Physiochemical Descriptor:

Formula: C25 H42 O5

Molecular weight: 422.598

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl (10xi,13xi)-3alpha,7alpha,12alpha-trihydroxy-5beta,8alpha,14beta,17alpha-cholan-24-oate
OpenEye OEToolkits	3.1.0.0	methyl (4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C21C
InChI	InChI	1.06	InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey	InChI	1.06	DLYVTEULDNMQAR-SRNOMOOLSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SMILES	CACTVS	3.385	COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

Chemical Database Mapping