(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C41H58N6O11 — CID 10350435

About (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 10350435) has the molecular formula C41H58N6O11 and a molecular weight of 810.95 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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: (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 10350435
• Molecular Formula: C41H58N6O11
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.42
• IUPAC Name: (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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)CCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C41H58N6O11/c1-23(2)12-10-8-7-9-11-13-34(51)46(5)31(22-48)39(55)43-24(3)37(53)42-21-35(52)47(6)36-27-15-17-33(50)29(20-27)28-18-26(14-16-32(28)49)19-30(41(57)58)45-38(54)25(4)44-40(36)56/h14-18,20,23-25,30-31,36,48-50H,7-13,19,21-22H2,1-6H3,(H,42,53)(H,43,55)(H,44,56)(H,45,54)(H,57,58)/t24-,25+,30+,31-,36+/m1/s1
• InChIKey: LNVQPJGJVYGJKF-FSHHVAKESA-N
• XLogP: 1.72
• TPSA: 255.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	1.72
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 (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 10350435) is (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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)CCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 LNVQPJGJVYGJKF-FSHHVAKESA-N. The full InChI is InChI=1S/C41H58N6O11/c1-23(2)12-10-8-7-9-11-13-34(51)46(5)31(22-48)39(55)43-24(3)37(53)42-21-35(52)47(6)36-27-15-17-33(50)29(20-27)28-18-26(14-16-32(28)49)19-30(41(57)58)45-38(54)25(4)44-40(36)56/h14-18,20,23-25,30-31,36,48-50H,7-13,19,21-22H2,1-6H3,(H,42,53)(H,43,55)(H,44,56)(H,45,54)(H,57,58)/t24-,25+,30+,31-,36+/m1/s1.

What are the key properties of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 810.95 g/mol, XLogP of 1.72, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-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 10350435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).