(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C56H79N9O11 — CID 126687565

About (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126687565) has the molecular formula C56H79N9O11 and a molecular weight of 1054.30 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 126687565
• Molecular Formula: C56H79N9O11
• Molecular Weight: 1054.30 g/mol
• Exact Mass: 1053.59
• IUPAC Name: (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[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](N)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C56H79N9O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-48(70)64(3)45(34-67)54(74)63-51(57)56(76)59-32-49(71)65(4)50-37-24-26-47(69)42(30-37)41-27-36(23-25-46(41)68)28-44(62-52(72)35(2)60-55(50)75)53(73)61-39(33-66)29-38-31-58-43-21-19-18-20-40(38)43/h18-21,23-27,30-31,35,39,44-45,50-51,58,66-69H,5-17,22,28-29,32-34,57H2,1-4H3,(H,59,76)(H,60,75)(H,61,73)(H,62,72)(H,63,74)/t35-,39-,44-,45+,50-,51-/m0/s1
• InChIKey: VMMMFKAADSKHJO-QKTDHKLASA-N
• XLogP: 3.83
• TPSA: 308.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.30
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126687565) is (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[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,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[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](N)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is VMMMFKAADSKHJO-QKTDHKLASA-N. The full InChI is InChI=1S/C56H79N9O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-48(70)64(3)45(34-67)54(74)63-51(57)56(76)59-32-49(71)65(4)50-37-24-26-47(69)42(30-37)41-27-36(23-25-46(41)68)28-44(62-52(72)35(2)60-55(50)75)53(73)61-39(33-66)29-38-31-58-43-21-19-18-20-40(38)43/h18-21,23-27,30-31,35,39,44-45,50-51,58,66-69H,5-17,22,28-29,32-34,57H2,1-4H3,(H,59,76)(H,60,75)(H,61,73)(H,62,72)(H,63,74)/t35-,39-,44-,45+,50-,51-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 1054.30 g/mol, XLogP of 3.83, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 126687565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).