(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide

C84H164N2O11 — CID 51351762

IUPAC(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1
InChIKeyIAXKYZJFTUDGQM-WUIFUTIASA-N
MW1378.24 g/mol
LogP21.32
Rot. Bonds72

About (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide (PubChem CID 51351762) has the molecular formula C84H164N2O11 and a molecular weight of 1378.24 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide
PubChem CID51351762
Molecular FormulaC84H164N2O11
Molecular Weight1378.24 g/mol
Exact Mass1377.23
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1
InChIKeyIAXKYZJFTUDGQM-WUIFUTIASA-N
XLogP21.32
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds72
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.24
LogP ≤ 521.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide (CID 51351762) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide?
The InChIKey is IAXKYZJFTUDGQM-WUIFUTIASA-N. The full InChI is InChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide?
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide has a molecular weight of 1378.24 g/mol, XLogP of 21.32, 72 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide is sourced from PubChem (CID 51351762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).