(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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

C48H72N4O10 — CID 148539995

About (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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 148539995) has the molecular formula C48H72N4O10 and a molecular weight of 865.12 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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: 148539995
• Molecular Formula: C48H72N4O10
• Molecular Weight: 865.12 g/mol
• Exact Mass: 864.52
• IUPAC Name: (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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: CCCCCCCCCCCCCCCCN(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/C48H72N4O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51(4)39(31-53)47(60)49-33(3)40(54)24-25-44(58)52(5)45-35-21-23-42(56)37(30-35)36-28-34(20-22-41(36)55)29-38(48(61)62)50-46(59)32(2)27-43(45)57/h20-23,28,30,32-33,38-39,45,53,55-56H,6-19,24-27,29,31H2,1-5H3,(H,49,60)(H,50,59)(H,61,62)/t32-,33-,38+,39-,45+/m1/s1
• InChIKey: MRZCLAWSTMAMHF-WKVXBRMFSA-N
• XLogP: 6.61
• TPSA: 213.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.12
LogP ≤ 5	6.61
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-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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 148539995) is (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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 CCCCCCCCCCCCCCCCN(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)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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 MRZCLAWSTMAMHF-WKVXBRMFSA-N. The full InChI is InChI=1S/C48H72N4O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51(4)39(31-53)47(60)49-33(3)40(54)24-25-44(58)52(5)45-35-21-23-42(56)37(30-35)36-28-34(20-22-41(36)55)29-38(48(61)62)50-46(59)32(2)27-43(45)57/h20-23,28,30,32-33,38-39,45,53,55-56H,6-19,24-27,29,31H2,1-5H3,(H,49,60)(H,50,59)(H,61,62)/t32-,33-,38+,39-,45+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-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-[hexadecyl(methyl)amino]-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 865.12 g/mol, XLogP of 6.61, 25 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-[hexadecyl(methyl)amino]-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 148539995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).