ISDA: 3H3T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 16H

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

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: C26 H45 N O3

Molecular weight: 419.640

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 22

Heavy Atoms: 30

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
InChI	InChI	1.03	InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
InChIKey	InChI	1.03	BDMBWENRFFKJON-JWQCQUIFSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	11080284
ZINC	ZINC000043362096