(8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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

C42H65N7O8 — CID 118532164

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 118532164) has the molecular formula C42H65N7O8 and a molecular weight of 796.02 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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: 118532164
• Molecular Formula: C42H65N7O8
• Molecular Weight: 796.02 g/mol
• Exact Mass: 795.49
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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: CCCCCCCCCCNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C42H65N7O8/c1-4-5-6-7-8-9-10-13-22-45-23-19-37(51)47-33(14-11-12-20-43)41(54)49(3)38-30-16-17-35(50)31(27-30)32-25-29(15-18-36(32)57-24-21-44)26-34(42(55)56)48-39(52)28(2)46-40(38)53/h15-18,25,27-28,33-34,38,45,50H,4-14,19-24,26,43-44H2,1-3H3,(H,46,53)(H,47,51)(H,48,52)(H,55,56)/t28-,33-,34-,38-/m0/s1
• InChIKey: CWOFBIUYVDQVKQ-KDCBYZHASA-N
• XLogP: 3.26
• TPSA: 238.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.02
LogP ≤ 5	3.26
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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 118532164) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 CCCCCCCCCCNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 CWOFBIUYVDQVKQ-KDCBYZHASA-N. The full InChI is InChI=1S/C42H65N7O8/c1-4-5-6-7-8-9-10-13-22-45-23-19-37(51)47-33(14-11-12-20-43)41(54)49(3)38-30-16-17-35(50)31(27-30)32-25-29(15-18-36(32)57-24-21-44)26-34(42(55)56)48-39(52)28(2)46-40(38)53/h15-18,25,27-28,33-34,38,45,50H,4-14,19-24,26,43-44H2,1-3H3,(H,46,53)(H,47,51)(H,48,52)(H,55,56)/t28-,33-,34-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 796.02 g/mol, XLogP of 3.26, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-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 118532164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).