(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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

C49H64N4O11 — CID 147143806

About (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 147143806) has the molecular formula C49H64N4O11 and a molecular weight of 885.07 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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: 147143806
• Molecular Formula: C49H64N4O11
• Molecular Weight: 885.07 g/mol
• Exact Mass: 884.46
• IUPAC Name: (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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: CCCCCCCCCCc1ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)cc1
• InChI: InChI=1S/C49H64N4O11/c1-6-7-8-9-10-11-12-13-14-32-15-18-34(19-16-32)48(62)52(4)39(29-54)47(61)50-31(3)40(55)23-24-44(59)53(5)45-35-20-22-42(57)37(28-35)36-26-33(17-21-41(36)56)27-38(49(63)64)51-46(60)30(2)25-43(45)58/h15-22,26,28,30-31,38-39,45,54,56-57H,6-14,23-25,27,29H2,1-5H3,(H,50,61)(H,51,60)(H,63,64)/t30-,31-,38+,39-,45+/m1/s1
• InChIKey: BSQGYNMGQSKXPU-UJQGTCEOSA-N
• XLogP: 5.66
• TPSA: 230.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.07
LogP ≤ 5	5.66
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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 147143806) is (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 CCCCCCCCCCc1ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)cc1.

What is the InChIKey of (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 BSQGYNMGQSKXPU-UJQGTCEOSA-N. The full InChI is InChI=1S/C49H64N4O11/c1-6-7-8-9-10-11-12-13-14-32-15-18-34(19-16-32)48(62)52(4)39(29-54)47(61)50-31(3)40(55)23-24-44(59)53(5)45-35-20-22-42(57)37(28-35)36-26-33(17-21-41(36)56)27-38(49(63)64)51-46(60)30(2)25-43(45)58/h15-22,26,28,30-31,38-39,45,54,56-57H,6-14,23-25,27,29H2,1-5H3,(H,50,61)(H,51,60)(H,63,64)/t30-,31-,38+,39-,45+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 885.07 g/mol, XLogP of 5.66, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-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 147143806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).