(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C45H64N4O11 — CID 158062487

About (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 158062487) has the molecular formula C45H64N4O11 and a molecular weight of 837.02 g/mol. Its IUPAC name is (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 158062487
• Molecular Formula: C45H64N4O11
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.46
• IUPAC Name: (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C45H64N4O11/c1-6-7-8-9-10-11-12-13-14-15-16-40(55)48(4)35(27-50)44(58)46-29(3)36(51)21-22-41(56)49(5)42-31-18-20-38(53)33(26-31)32-24-30(17-19-37(32)52)25-34(45(59)60)47-43(57)28(2)23-39(42)54/h17-20,24,26,28-29,34-35,42,50,52-53H,6-16,21-23,25,27H2,1-5H3,(H,46,58)(H,47,57)(H,59,60)/t28-,29-,34+,35-,42+/m1/s1
• InChIKey: VTGPCZDVCOOPSR-HTAUJPKRSA-N
• XLogP: 4.97
• TPSA: 230.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
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,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 158062487) is (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[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,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is VTGPCZDVCOOPSR-HTAUJPKRSA-N. The full InChI is InChI=1S/C45H64N4O11/c1-6-7-8-9-10-11-12-13-14-15-16-40(55)48(4)35(27-50)44(58)46-29(3)36(51)21-22-41(56)49(5)42-31-18-20-38(53)33(26-31)32-24-30(17-19-37(32)52)25-34(45(59)60)47-43(57)28(2)23-39(42)54/h17-20,24,26,28-29,34-35,42,50,52-53H,6-16,21-23,25,27H2,1-5H3,(H,46,58)(H,47,57)(H,59,60)/t28-,29-,34+,35-,42+/m1/s1.

What are the key properties of (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 837.02 g/mol, XLogP of 4.97, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 158062487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).