ISDA: 9VFD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERW

IUPAC Name: Dehydroabietic Acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CC[C@H]1CCCCC21

InChI: InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14+/m1/s1

InChI Key: KFGROPZLGDSAPK-OCCSQVGLSA-N

Physiochemical Descriptor:

Formula: C20 H28 O2

Molecular weight: 300.435

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKey	InChI	1.06	NFWKVWVWBFBAOV-MISYRCLQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(O)=O)c1
SMILES	CACTVS	3.385	CC(C)c1ccc2c(CC[CH]3[C](C)(CCC[C]23C)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)O)C

Chemical Database Mapping