(11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C42H59N3O10 — CID 159978735

About (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 159978735) has the molecular formula C42H59N3O10 and a molecular weight of 765.94 g/mol. Its IUPAC name is (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 159978735
• Molecular Formula: C42H59N3O10
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.42
• IUPAC Name: (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCCCCC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C42H59N3O10/c1-7-8-9-10-11-15-30(46)24-29(14-12-13-20-43-41(54)55-42(3,4)5)39(51)45(6)37-28-17-19-35(48)32(25-28)31-22-27(16-18-34(31)47)23-33(40(52)53)44-38(50)26(2)21-36(37)49/h16-19,22,25-26,29,33,37,47-48H,7-15,20-21,23-24H2,1-6H3,(H,43,54)(H,44,50)(H,52,53)/t26-,29-,33?,37+/m1/s1
• InChIKey: JZPMZNXOBHVEPK-BQMLTLNGSA-N
• XLogP: 6.62
• TPSA: 199.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.94
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 159978735) is (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[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 (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCCCC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is JZPMZNXOBHVEPK-BQMLTLNGSA-N. The full InChI is InChI=1S/C42H59N3O10/c1-7-8-9-10-11-15-30(46)24-29(14-12-13-20-43-41(54)55-42(3,4)5)39(51)45(6)37-28-17-19-35(48)32(25-28)31-22-27(16-18-34(31)47)23-33(40(52)53)44-38(50)26(2)21-36(37)49/h16-19,22,25-26,29,33,37,47-48H,7-15,20-21,23-24H2,1-6H3,(H,43,54)(H,44,50)(H,52,53)/t26-,29-,33?,37+/m1/s1.

What are the key properties of (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 765.94 g/mol, XLogP of 6.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 159978735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).