(8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid

C48H72N6O11 — CID 56666198

About (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid

(8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid (PubChem CID 56666198) has the molecular formula C48H72N6O11 and a molecular weight of 909.13 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid
• PubChem CID: 56666198
• Molecular Formula: C48H72N6O11
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.53
• IUPAC Name: (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)CCC(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C48H72N6O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(59)53(4)35(30-55)22-25-41(58)50-31(2)45(61)49-29-43(60)54(5)44-34-21-24-40(57)37(28-34)36-26-33(20-23-39(36)56)27-38(48(64)65)52-46(62)32(3)51-47(44)63/h20-21,23-24,26,28,31-32,35,38,44,55-57H,6-19,22,25,27,29-30H2,1-5H3,(H,49,61)(H,50,58)(H,51,63)(H,52,62)(H,64,65)/t31-,32-,35+,38-,44-/m0/s1
• InChIKey: WTBJXLTZBRQLFH-FBUVTYSXSA-N
• XLogP: 4.60
• TPSA: 255.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	8
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 (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid (CID 56666198) is (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)CCC(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid?

The InChIKey is WTBJXLTZBRQLFH-FBUVTYSXSA-N. The full InChI is InChI=1S/C48H72N6O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(59)53(4)35(30-55)22-25-41(58)50-31(2)45(61)49-29-43(60)54(5)44-34-21-24-40(57)37(28-34)36-26-33(20-23-39(36)56)27-38(48(64)65)52-46(62)32(3)51-47(44)63/h20-21,23-24,26,28,31-32,35,38,44,55-57H,6-19,22,25,27,29-30H2,1-5H3,(H,49,61)(H,50,58)(H,51,63)(H,52,62)(H,64,65)/t31-,32-,35+,38-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid?

(8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid has a molecular weight of 909.13 g/mol, XLogP of 4.60, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[2-[[(2S)-2-[[(4R)-4-[hexadecanoyl(methyl)amino]-5-hydroxypentanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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-carboxylic acid is sourced from PubChem (CID 56666198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).