N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide

C99H150N8O18 — CID 159319302

About N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide

N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide (PubChem CID 159319302) has the molecular formula C99H150N8O18 and a molecular weight of 1740.33 g/mol. Its IUPAC name is N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide
• PubChem CID: 159319302
• Molecular Formula: C99H150N8O18
• Molecular Weight: 1740.33 g/mol
• Exact Mass: 1739.11
• IUPAC Name: N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)CC(=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.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)CCC(=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.C49H74N4O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-47(61)53(5)39(33-55)23-27-46(60)52-36(4)42(56)26-28-48(62)54(6)49-38-22-25-44(58)41(32-38)40-31-37(21-24-43(40)57)30-35(3)51-50(63)34(2)29-45(49)59;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-46(60)52(5)38(32-54)31-45(59)51-35(4)41(55)25-26-47(61)53(6)48-37-22-24-43(57)40(30-37)39-29-36(21-23-42(39)56)28-34(3)50-49(62)33(2)27-44(48)58/h21-22,24-25,31-32,34-36,39,49,55,57-58H,7-20,23,26-30,33H2,1-6H3,(H,51,63)(H,52,60);21-24,29-30,33-35,38,48,54,56-57H,7-20,25-28,31-32H2,1-6H3,(H,50,62)(H,51,59)/t34-,35-,36-,39+,49+;33-,34-,35-,38+,48+/m11/s1
• InChIKey: LDNXIEFFSGGYEG-FKFZWBCQSA-N
• XLogP: 15.32
• TPSA: 387.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 49
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.33
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide?

The IUPAC name of N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide (CID 159319302) is N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide.

What is the SMILES notation for N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide?

The canonical SMILES for N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)CC(=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.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)CCC(=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-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide?

The InChIKey is LDNXIEFFSGGYEG-FKFZWBCQSA-N. The full InChI is InChI=1S/C50H76N4O9.C49H74N4O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-47(61)53(5)39(33-55)23-27-46(60)52-36(4)42(56)26-28-48(62)54(6)49-38-22-25-44(58)41(32-38)40-31-37(21-24-43(40)57)30-35(3)51-50(63)34(2)29-45(49)59;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-46(60)52(5)38(32-54)31-45(59)51-35(4)41(55)25-26-47(61)53(6)48-37-22-24-43(57)40(30-37)39-29-36(21-23-42(39)56)28-34(3)50-49(62)33(2)27-44(48)58/h21-22,24-25,31-32,34-36,39,49,55,57-58H,7-20,23,26-30,33H2,1-6H3,(H,51,63)(H,52,60);21-24,29-30,33-35,38,48,54,56-57H,7-20,25-28,31-32H2,1-6H3,(H,50,62)(H,51,59)/t34-,35-,36-,39+,49+;33-,34-,35-,38+,48+/m11/s1.

What are the key properties of N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide?

N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide has a molecular weight of 1740.33 g/mol, XLogP of 15.32, 49 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[(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]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(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]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide is sourced from PubChem (CID 159319302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).