N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide

C50H76N4O9 — CID 157431844

About N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide

N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide (PubChem CID 157431844) has the molecular formula C50H76N4O9 and a molecular weight of 877.18 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide
• PubChem CID: 157431844
• Molecular Formula: C50H76N4O9
• Molecular Weight: 877.18 g/mol
• Exact Mass: 876.56
• IUPAC Name: N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=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)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C50H76N4O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-46(60)53(5)41(33-55)50(63)52-36(4)42(56)27-28-47(61)54(6)48-38-24-26-44(58)40(32-38)39-31-37(23-25-43(39)57)30-35(3)51-49(62)34(2)29-45(48)59/h23-26,31-32,34-36,41,48,55,57-58H,7-22,27-30,33H2,1-6H3,(H,51,62)(H,52,63)/t34-,35-,36-,41-,48+/m1/s1
• InChIKey: OOPDETFEZUONLH-LJXBVZGMSA-N
• XLogP: 7.86
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.18
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide (CID 157431844) is N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide is CCCCCCCCCCCCCCCCCC(=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)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide?

The InChIKey is OOPDETFEZUONLH-LJXBVZGMSA-N. The full InChI is InChI=1S/C50H76N4O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-46(60)53(5)41(33-55)50(63)52-36(4)42(56)27-28-47(61)54(6)48-38-24-26-44(58)40(32-38)39-31-37(23-25-43(39)57)30-35(3)51-49(62)34(2)29-45(48)59/h23-26,31-32,34-36,41,48,55,57-58H,7-22,27-30,33H2,1-6H3,(H,51,62)(H,52,63)/t34-,35-,36-,41-,48+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide?

N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide has a molecular weight of 877.18 g/mol, XLogP of 7.86, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide is sourced from PubChem (CID 157431844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).