3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C41H60N6O10 — CID 162875781

About 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 162875781) has the molecular formula C41H60N6O10 and a molecular weight of 796.96 g/mol. Its IUPAC name is 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 162875781
• Molecular Formula: C41H60N6O10
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.44
• IUPAC Name: 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NCCNC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C41H60N6O10/c1-25(2)12-10-8-6-7-9-11-13-35(51)46(4)32(24-48)39(54)45-26(3)38(53)44-23-36(52)47(5)37-28-15-17-34(50)30(22-28)29-20-27(14-16-33(29)49)21-31(41(56)57)42-18-19-43-40(37)55/h14-17,20,22,25-26,31-32,37,42,48-50H,6-13,18-19,21,23-24H2,1-5H3,(H,43,55)(H,44,53)(H,45,54)(H,56,57)
• InChIKey: ROVOPUDSNMRCEN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 237.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 162875781) is 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NCCNC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is ROVOPUDSNMRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O10/c1-25(2)12-10-8-6-7-9-11-13-35(51)46(4)32(24-48)39(54)45-26(3)38(53)44-23-36(52)47(5)37-28-15-17-34(50)30(22-28)29-20-27(14-16-33(29)49)21-31(41(56)57)42-18-19-43-40(37)55/h14-17,20,22,25-26,31-32,37,42,48-50H,6-13,18-19,21,23-24H2,1-5H3,(H,43,55)(H,44,53)(H,45,54)(H,56,57).

What are the key properties of 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 796.96 g/mol, XLogP of 2.20, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 162875781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).