ISDA: 3WGP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ED9

IUPAC Name: (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1CCCC/C1=C/C=C1\CCCC2CCC[C@@H]12

InChI: InChI=1S/C18H26/c1-14-6-2-3-7-15(14)12-13-17-9-4-8-16-10-5-11-18(16)17/h12-13,16,18H,1-11H2/b15-12-,17-13+/t16-,18-/m1/s1

InChI Key: GBDZMYYBUXFGPL-VDTWJZRYSA-N

Physiochemical Descriptor:

Formula: C30 H50 O5

Molecular weight: 490.715

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 18

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits	1.7.6	(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-(3-oxidanylpropoxy)cyclohexane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCCO)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
InChI	InChI	1.03	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
InChIKey	InChI	1.03	FZEXGDDBXLBRTD-AYIMTCTASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C3=C
SMILES	CACTVS	3.385	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCO)[CH](O)C3=C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C
SMILES	OpenEye OEToolkits	1.7.6	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C

Chemical Database Mapping