9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide

C29H55BrN2O10 — CID 130468251

About 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide

9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide (PubChem CID 130468251) has the molecular formula C29H55BrN2O10 and a molecular weight of 671.67 g/mol. Its IUPAC name is 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide.

Molecular Properties

• Compound Name: 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide
• PubChem CID: 130468251
• Molecular Formula: C29H55BrN2O10
• Molecular Weight: 671.67 g/mol
• Exact Mass: 670.30
• IUPAC Name: 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide
• SMILES: CC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCNC(=O)CCCCCCCBr
• InChI: InChI=1S/C29H55BrN2O10/c1-2-21(34)25(37)20(19-41-29-28(40)27(39)26(38)22(18-33)42-29)32-24(36)15-11-6-3-4-9-13-17-31-23(35)14-10-7-5-8-12-16-30/h20-22,25-29,33-34,37-40H,2-19H2,1H3,(H,31,35)(H,32,36)/t20-,21+,22?,25-,26-,27-,28?,29-/m0/s1
• InChIKey: BXACMXXNLGEOFK-VPTLMVQYSA-N
• XLogP: 1.00
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide?

The IUPAC name of 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide (CID 130468251) is 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide.

What is the SMILES notation for 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide?

The canonical SMILES for 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide is CC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCNC(=O)CCCCCCCBr.

What is the InChIKey of 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide?

The InChIKey is BXACMXXNLGEOFK-VPTLMVQYSA-N. The full InChI is InChI=1S/C29H55BrN2O10/c1-2-21(34)25(37)20(19-41-29-28(40)27(39)26(38)22(18-33)42-29)32-24(36)15-11-6-3-4-9-13-17-31-23(35)14-10-7-5-8-12-16-30/h20-22,25-29,33-34,37-40H,2-19H2,1H3,(H,31,35)(H,32,36)/t20-,21+,22?,25-,26-,27-,28?,29-/m0/s1.

What are the key properties of 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide?

9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide has a molecular weight of 671.67 g/mol, XLogP of 1.00, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide is sourced from PubChem (CID 130468251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).