(8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide

C56H82N6O12 — CID 161341337

About (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide

(8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide (PubChem CID 161341337) has the molecular formula C56H82N6O12 and a molecular weight of 1031.30 g/mol. Its IUPAC name is (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide.

Molecular Properties

• Compound Name: (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide
• PubChem CID: 161341337
• Molecular Formula: C56H82N6O12
• Molecular Weight: 1031.30 g/mol
• Exact Mass: 1030.60
• IUPAC Name: (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=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)NCC(=O)N2CCCC2C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C56H82N6O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-50(69)60(5)45(35-63)56(74)58-37(3)46(65)27-28-51(70)61(6)53-40-24-26-48(67)42(33-40)41-31-39(23-25-47(41)66)32-43(59-54(72)36(2)30-49(53)68)55(73)57-34-52(71)62-29-20-21-44(62)38(4)64/h23-26,31,33,36-37,43-45,53,63,66-67H,7-22,27-30,32,34-35H2,1-6H3,(H,57,73)(H,58,74)(H,59,72)/t36-,37-,43+,44?,45-,53+/m1/s1
• InChIKey: JMEFARJSXJFVKN-XTKNSHBSSA-N
• XLogP: 5.75
• TPSA: 260.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.30
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide?

The IUPAC name of (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide (CID 161341337) is (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide.

What is the SMILES notation for (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide?

The canonical SMILES for (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide is CCCCCCCCCCCCCCCC(=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)NCC(=O)N2CCCC2C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide?

The InChIKey is JMEFARJSXJFVKN-XTKNSHBSSA-N. The full InChI is InChI=1S/C56H82N6O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-50(69)60(5)45(35-63)56(74)58-37(3)46(65)27-28-51(70)61(6)53-40-24-26-48(67)42(33-40)41-31-39(23-25-47(41)66)32-43(59-54(72)36(2)30-49(53)68)55(73)57-34-52(71)62-29-20-21-44(62)38(4)64/h23-26,31,33,36-37,43-45,53,63,66-67H,7-22,27-30,32,34-35H2,1-6H3,(H,57,73)(H,58,74)(H,59,72)/t36-,37-,43+,44?,45-,53+/m1/s1.

What are the key properties of (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide?

(8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide has a molecular weight of 1031.30 g/mol, XLogP of 5.75, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(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-carboxamide is sourced from PubChem (CID 161341337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).