ISDA: 3OKU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VZ4

IUPAC Name: (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12

InChI: InChI=1S/C17H20O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h1-4,13-16H,5-10H2/t13-,14-,15+,16+/m1/s1

InChI Key: ALQZQGQZSJGKGQ-WCVJEAGWSA-N

Physiochemical Descriptor:

Formula: C20 H27 N O4 S

Molecular weight: 377.498

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
OpenEye OEToolkits	1.7.0	[(8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CCC4C2CC3)C)N
SMILES_CANONICAL	CACTVS	3.370	CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(=O)=O
SMILES	CACTVS	3.370	CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CCc2cc1O[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
SMILES	OpenEye OEToolkits	1.7.0	CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4=O)C
InChI	InChI	1.03	InChI=1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1
InChIKey	InChI	1.03	GTMOGHHWTKSVCD-MQJTVSLUSA-N

Chemical Database Mapping