11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate

C23H47NO7 — CID 54344779

IUPAC11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
SMILESCCCCC(C)CCCCCCCCCCOC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H47NO7/c1-3-4-13-18(2)14-11-9-7-5-6-8-10-12-15-31-23(30)24-16-19(26)21(28)22(29)20(27)17-25/h18-22,25-29H,3-17H2,1-2H3,(H,24,30)/t18?,19-,20+,21+,22+/m0/s1
InChIKeyUBNJSDRTNMZXHQ-XFHZOHHFSA-N
MW449.63 g/mol
LogP2.49
Rot. Bonds20

About 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate

11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate (PubChem CID 54344779) has the molecular formula C23H47NO7 and a molecular weight of 449.63 g/mol. Its IUPAC name is 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate.

Molecular Properties

Compound Name11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
PubChem CID54344779
Molecular FormulaC23H47NO7
Molecular Weight449.63 g/mol
Exact Mass449.34
IUPAC Name11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
SMILESCCCCC(C)CCCCCCCCCCOC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H47NO7/c1-3-4-13-18(2)14-11-9-7-5-6-8-10-12-15-31-23(30)24-16-19(26)21(28)22(29)20(27)17-25/h18-22,25-29H,3-17H2,1-2H3,(H,24,30)/t18?,19-,20+,21+,22+/m0/s1
InChIKeyUBNJSDRTNMZXHQ-XFHZOHHFSA-N
XLogP2.49
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate with MolForge

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Related Compounds

(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
CID 57062355
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268083
dodecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268278
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol
CID 21308139
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
CID 11331247
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
2-methyl-N-[5-[2-(6-methyldecoxy)ethoxy]pentyl]propanamide
CID 170091107
3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
CID 118244341

Frequently Asked Questions

What is the IUPAC name of 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The IUPAC name of 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate (CID 54344779) is 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate.
What is the SMILES notation for 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The canonical SMILES for 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate is CCCCC(C)CCCCCCCCCCOC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The InChIKey is UBNJSDRTNMZXHQ-XFHZOHHFSA-N. The full InChI is InChI=1S/C23H47NO7/c1-3-4-13-18(2)14-11-9-7-5-6-8-10-12-15-31-23(30)24-16-19(26)21(28)22(29)20(27)17-25/h18-22,25-29H,3-17H2,1-2H3,(H,24,30)/t18?,19-,20+,21+,22+/m0/s1.
What are the key properties of 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate has a molecular weight of 449.63 g/mol, XLogP of 2.49, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate is sourced from PubChem (CID 54344779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).