(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide

C28H52N2O11 — CID 5270904

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1O[C@H](OC2O[C@H](C(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H52N2O11/c1-3-5-7-9-11-13-15-29-25(37)23-19(33)17(31)21(35)27(39-23)41-28-22(36)18(32)20(34)24(40-28)26(38)30-16-14-12-10-8-6-4-2/h17-24,27-28,31-36H,3-16H2,1-2H3,(H,29,37)(H,30,38)/t17-,18+,19-,20-,21+,22+,23-,24-,27?,28+/m0/s1
InChIKeyPOCRADXLNWXSOP-RXGCAEJESA-N
MW592.73 g/mol
LogP-0.43
Rot. Bonds18

About (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide

(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide (PubChem CID 5270904) has the molecular formula C28H52N2O11 and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide
PubChem CID5270904
Molecular FormulaC28H52N2O11
Molecular Weight592.73 g/mol
Exact Mass592.36
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1O[C@H](OC2O[C@H](C(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H52N2O11/c1-3-5-7-9-11-13-15-29-25(37)23-19(33)17(31)21(35)27(39-23)41-28-22(36)18(32)20(34)24(40-28)26(38)30-16-14-12-10-8-6-4-2/h17-24,27-28,31-36H,3-16H2,1-2H3,(H,29,37)(H,30,38)/t17-,18+,19-,20-,21+,22+,23-,24-,27?,28+/m0/s1
InChIKeyPOCRADXLNWXSOP-RXGCAEJESA-N
XLogP-0.43
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 5-0.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide (CID 5270904) is (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide is CCCCCCCCNC(=O)[C@H]1O[C@H](OC2O[C@H](C(=O)NCCCCCCCC)[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)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide?
The InChIKey is POCRADXLNWXSOP-RXGCAEJESA-N. The full InChI is InChI=1S/C28H52N2O11/c1-3-5-7-9-11-13-15-29-25(37)23-19(33)17(31)21(35)27(39-23)41-28-22(36)18(32)20(34)24(40-28)26(38)30-16-14-12-10-8-6-4-2/h17-24,27-28,31-36H,3-16H2,1-2H3,(H,29,37)(H,30,38)/t17-,18+,19-,20-,21+,22+,23-,24-,27?,28+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide?
(2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide has a molecular weight of 592.73 g/mol, XLogP of -0.43, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-N-octyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(octylcarbamoyl)oxan-2-yl]oxyoxane-2-carboxamide is sourced from PubChem (CID 5270904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).