ISDA: 8CK5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UYO

IUPAC Name: (1S,3R,5Z,7E,13xi)-25-nitro-9,10-secocholesta-5,7,10-triene-1,3-diol

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: C27 H43 N O4

Molecular weight: 445.635

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,3R,5Z,7E,13xi)-25-nitro-9,10-secocholesta-5,7,10-triene-1,3-diol
OpenEye OEToolkits	3.1.0.0	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-nitro-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C=C1C(/CC(O)CC1O)=C\C=C1/CCCC2(C)C(CCC12)C(C)CCCC(C)(C)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C27H43NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey	InChI	1.06	SSROHWHVGDBOBJ-NKMMMXOESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCCC(C)(C)[N+]([O-])=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C
SMILES	CACTVS	3.385	C[CH](CCCC(C)(C)[N+]([O-])=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](CCCC(C)(C)[N+](=O)[O-])[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CCCC(C)(C)[N+](=O)[O-])C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	132943067