3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium

C38H65N11O18 — CID 163139698

About 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium

3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium (PubChem CID 163139698) has the molecular formula C38H65N11O18 and a molecular weight of 964.00 g/mol. Its IUPAC name is 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium.

Molecular Properties

• Compound Name: 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium
• PubChem CID: 163139698
• Molecular Formula: C38H65N11O18
• Molecular Weight: 964.00 g/mol
• Exact Mass: 963.45
• IUPAC Name: 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium
• SMILES: CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1COC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@H](C)NC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@@H]([C@@H](C)O)NC1=O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C38H65N11O18/c1-4-5-6-7-8-9-10-13-23(51)18-27(52)39-19-28(53)44-30(31(54)37(60)61)36(59)43-26-20-67-38(62)25(15-12-17-49(66)47-64)42-32(55)21(2)40-33(56)24(14-11-16-48(65)46-63)41-35(58)29(22(3)50)45-34(26)57/h21-26,29-31,50-51,54,63-64H,4-20H2,1-3H3,(H,39,52)(H,40,56)(H,41,58)(H,42,55)(H,43,59)(H,44,53)(H,45,57)(H,60,61)/t21-,22+,23+,24+,25+,26-,29+,30+,31+/m0/s1
• InChIKey: YAUWJFMMGLMZHI-UDJPLWHASA-N
• XLogP: -3.43
• TPSA: 445.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.00
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium?

The IUPAC name of 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium (CID 163139698) is 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium.

What is the SMILES notation for 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium?

The canonical SMILES for 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium is CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1COC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@H](C)NC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@@H]([C@@H](C)O)NC1=O)[C@@H](O)C(=O)O.

What is the InChIKey of 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium?

The InChIKey is YAUWJFMMGLMZHI-UDJPLWHASA-N. The full InChI is InChI=1S/C38H65N11O18/c1-4-5-6-7-8-9-10-13-23(51)18-27(52)39-19-28(53)44-30(31(54)37(60)61)36(59)43-26-20-67-38(62)25(15-12-17-49(66)47-64)42-32(55)21(2)40-33(56)24(14-11-16-48(65)46-63)41-35(58)29(22(3)50)45-34(26)57/h21-26,29-31,50-51,54,63-64H,4-20H2,1-3H3,(H,39,52)(H,40,56)(H,41,58)(H,42,55)(H,43,59)(H,44,53)(H,45,57)(H,60,61)/t21-,22+,23+,24+,25+,26-,29+,30+,31+/m0/s1.

What are the key properties of 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium?

3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium has a molecular weight of 964.00 g/mol, XLogP of -3.43, 26 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium is sourced from PubChem (CID 163139698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).