ISDA: 3H3S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H15

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

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: C25 H43 N O3

Molecular weight: 405.614

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 21

Heavy Atoms: 29

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCC(=O)N[C@H](CC(c1ccccc1)O)CO
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
InChI	InChI	1.03	InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(29)26-23(21-27)20-24(28)22-17-14-13-15-18-22/h13-15,17-18,23-24,27-28H,2-12,16,19-21H2,1H3,(H,26,29)/t23-,24-/m1/s1
InChIKey	InChI	1.03	LFNPKXLKUQCCJV-DNQXCXABSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	10971504
ZINC	ZINC000043361922