ISDA: 3H3Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H13

IUPAC Name: N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H39 N O3

Molecular weight: 377.561

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 19

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
OpenEye OEToolkits	1.5.0	N-[(2R,4R)-1,4-dihydroxy-4-phenyl-butan-2-yl]tridecanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
SMILES	CACTVS	3.341	CCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
InChI	InChI	1.03	InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-14-17-23(27)24-21(19-25)18-22(26)20-15-12-11-13-16-20/h11-13,15-16,21-22,25-26H,2-10,14,17-19H2,1H3,(H,24,27)/t21-,22-/m1/s1
InChIKey	InChI	1.03	QFIYNRCZMOYKEJ-FGZHOGPDSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	10045162
ZINC	ZINC000043362167