ISDA: 26AY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E80

IUPAC Name: (9~{S},10~{R})-3,4,15,16-tetramethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCCCc1ccccc1-2

InChI: InChI=1S/C16H16/c1-2-8-14-10-4-6-12-16(14)15-11-5-3-9-13(15)7-1/h3-6,9-12H,1-2,7-8H2

InChI Key: CZYWAPBZHJZHJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H28 O6

Molecular weight: 388.454

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(9~{S},10~{R})-3,4,15,16-tetramethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+
InChIKey	InChI	1.06	PICOUNAPKDEPCA-TXEJJXNPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc2C[C@@H](C)[C@@H](C)Cc3cc(O)c(OC)c(OC)c3c2c1OC
SMILES	CACTVS	3.385	COc1c(O)cc2C[CH](C)[CH](C)Cc3cc(O)c(OC)c(OC)c3c2c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1Cc2cc(c(c(c2-c3c(cc(c(c3OC)OC)O)C[C@@H]1C)OC)OC)O
SMILES	OpenEye OEToolkits	2.0.7	CC1Cc2cc(c(c(c2-c3c(cc(c(c3OC)OC)O)CC1C)OC)OC)O

Chemical Database Mapping