ISDA: 7ETK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4Q1

IUPAC Name: fumitremorgen B

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1[C@@H]2CCCN2C(=O)C2Cc3c([nH]c4ccccc34)CN12

InChI: InChI=1S/C17H17N3O2/c21-16-14-6-3-7-19(14)17(22)15-8-11-10-4-1-2-5-12(10)18-13(11)9-20(15)16/h1-2,4-5,14-15,18H,3,6-9H2/t14-,15-/m0/s1

InChI Key: VEGFHFBTDMZMIF-GJZGRUSLSA-N

Physiochemical Descriptor:

Formula: C27 H33 N3 O5

Molecular weight: 479.568

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5\C=C(/C)C)=O)O)O)C\C=C(\C)C
InChI	InChI	1.03	InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
InChIKey	InChI	1.03	WEIYXEFMCIRZHC-MWGWWEMPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)c23
SMILES	CACTVS	3.385	COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)[CH](O)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)OC)C
SMILES	OpenEye OEToolkits	1.9.2	CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)OC)C

Chemical Database Mapping