hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate

C23H45NO7 — CID 87268083

IUPAChexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-23(30)24-19(17-25)21(28)22(29)20(27)18-26/h17,19-22,26-29H,2-16,18H2,1H3,(H,24,30)/t19-,20+,21+,22+/m0/s1
InChIKeyFNCJUNBSKPXIRX-DXBBTUNJSA-N
MW447.61 g/mol
LogP2.84
Rot. Bonds21

About hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate

hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate (PubChem CID 87268083) has the molecular formula C23H45NO7 and a molecular weight of 447.61 g/mol. Its IUPAC name is hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namehexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
PubChem CID87268083
Molecular FormulaC23H45NO7
Molecular Weight447.61 g/mol
Exact Mass447.32
IUPAC Namehexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-23(30)24-19(17-25)21(28)22(29)20(27)18-26/h17,19-22,26-29H,2-16,18H2,1H3,(H,24,30)/t19-,20+,21+,22+/m0/s1
InChIKeyFNCJUNBSKPXIRX-DXBBTUNJSA-N
XLogP2.84
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268278
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
CID 174370782
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
hexyl N-formylcarbamate
CID 175274354
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(3-hydroxytetradecylamino)hexanal
CID 22874830
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
CID 54344779

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The IUPAC name of hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate (CID 87268083) is hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The canonical SMILES for hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCCCCCCOC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The InChIKey is FNCJUNBSKPXIRX-DXBBTUNJSA-N. The full InChI is InChI=1S/C23H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-23(30)24-19(17-25)21(28)22(29)20(27)18-26/h17,19-22,26-29H,2-16,18H2,1H3,(H,24,30)/t19-,20+,21+,22+/m0/s1.
What are the key properties of hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate has a molecular weight of 447.61 g/mol, XLogP of 2.84, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 87268083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).