N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide

C50H74N4O10 — CID 159774676

About N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide

N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide (PubChem CID 159774676) has the molecular formula C50H74N4O10 and a molecular weight of 891.16 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
• PubChem CID: 159774676
• Molecular Formula: C50H74N4O10
• Molecular Weight: 891.16 g/mol
• Exact Mass: 890.54
• IUPAC Name: N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C50H74N4O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-46(61)53(6)41(31-55)49(63)51-34(4)44(59)27-33(3)50(64)54(7)47-37-23-25-43(58)39(30-37)38-28-36(22-24-42(38)57)29-40(35(5)56)52-48(62)32(2)26-45(47)60/h22-25,28,30,32-34,40-41,47,55,57-58H,8-21,26-27,29,31H2,1-7H3,(H,51,63)(H,52,62)/t32-,33-,34-,40+,41-,47+/m1/s1
• InChIKey: ZDSKPOYPOWGAAA-RDSSKMKHSA-N
• XLogP: 6.89
• TPSA: 210.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.16
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
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 N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The IUPAC name of N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide (CID 159774676) is N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The canonical SMILES for N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The InChIKey is ZDSKPOYPOWGAAA-RDSSKMKHSA-N. The full InChI is InChI=1S/C50H74N4O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-46(61)53(6)41(31-55)49(63)51-34(4)44(59)27-33(3)50(64)54(7)47-37-23-25-43(58)39(30-37)38-28-36(22-24-42(38)57)29-40(35(5)56)52-48(62)32(2)26-45(47)60/h22-25,28,30,32-34,40-41,47,55,57-58H,8-21,26-27,29,31H2,1-7H3,(H,51,63)(H,52,62)/t32-,33-,34-,40+,41-,47+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide has a molecular weight of 891.16 g/mol, XLogP of 6.89, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-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-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide is sourced from PubChem (CID 159774676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).