(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C42H61N11O9 — CID 126732110

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126732110) has the molecular formula C42H61N11O9 and a molecular weight of 864.02 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 126732110
• Molecular Formula: C42H61N11O9
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.47
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)c2nn[nH]n2)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C42H61N11O9/c1-5-6-7-8-9-10-11-12-35(55)47-32(24-54)42(60)53(4)36-28-14-16-34(62-20-18-44)30(23-28)29-21-27(13-15-33(29)61-19-17-43)22-31(48-39(57)26(3)46-41(36)59)40(58)45-25(2)37(56)38-49-51-52-50-38/h13-16,21,23,25-26,31-32,36,54H,5-12,17-20,22,24,43-44H2,1-4H3,(H,45,58)(H,46,59)(H,47,55)(H,48,57)(H,49,50,51,52)/t25-,26-,31-,32-,36-/m0/s1
• InChIKey: LFDXJLGTFRUWJT-NKSXNTLPSA-N
• XLogP: 0.59
• TPSA: 298.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126732110) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)c2nn[nH]n2)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is LFDXJLGTFRUWJT-NKSXNTLPSA-N. The full InChI is InChI=1S/C42H61N11O9/c1-5-6-7-8-9-10-11-12-35(55)47-32(24-54)42(60)53(4)36-28-14-16-34(62-20-18-44)30(23-28)29-21-27(13-15-33(29)61-19-17-43)22-31(48-39(57)26(3)46-41(36)59)40(58)45-25(2)37(56)38-49-51-52-50-38/h13-16,21,23,25-26,31-32,36,54H,5-12,17-20,22,24,43-44H2,1-4H3,(H,45,58)(H,46,59)(H,47,55)(H,48,57)(H,49,50,51,52)/t25-,26-,31-,32-,36-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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 864.02 g/mol, XLogP of 0.59, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-(decanoylamino)-3-hydroxypropanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-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 126732110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).