[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate

C42H82N2O7 — CID 70388066

IUPAC[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](COC(=O)NCC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H82N2O7/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(36(45)31-29-27-25-23-15-13-11-9-7-2)40-39(48)38(47)37(46)35(51-40)33-50-41(49)43-34-42(3,4)5/h35,37-40,46-48H,6-34H2,1-5H3,(H,43,49)/t35-,37-,38+,39-,40-/m1/s1
InChIKeyCBVWFSHINIOXKA-HRSAFRLBSA-N
MW727.12 g/mol
LogP9.58
Rot. Bonds31

About [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate

[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate (PubChem CID 70388066) has the molecular formula C42H82N2O7 and a molecular weight of 727.12 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate
PubChem CID70388066
Molecular FormulaC42H82N2O7
Molecular Weight727.12 g/mol
Exact Mass726.61
IUPAC Name[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](COC(=O)NCC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H82N2O7/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(36(45)31-29-27-25-23-15-13-11-9-7-2)40-39(48)38(47)37(46)35(51-40)33-50-41(49)43-34-42(3,4)5/h35,37-40,46-48H,6-34H2,1-5H3,(H,43,49)/t35-,37-,38+,39-,40-/m1/s1
InChIKeyCBVWFSHINIOXKA-HRSAFRLBSA-N
XLogP9.58
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate (CID 70388066) is [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](COC(=O)NCC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate?
The InChIKey is CBVWFSHINIOXKA-HRSAFRLBSA-N. The full InChI is InChI=1S/C42H82N2O7/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(36(45)31-29-27-25-23-15-13-11-9-7-2)40-39(48)38(47)37(46)35(51-40)33-50-41(49)43-34-42(3,4)5/h35,37-40,46-48H,6-34H2,1-5H3,(H,43,49)/t35-,37-,38+,39-,40-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate?
[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate has a molecular weight of 727.12 g/mol, XLogP of 9.58, 31 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 70388066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).