(8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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

C51H61N5O9 — CID 53380794

About (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 53380794) has the molecular formula C51H61N5O9 and a molecular weight of 888.07 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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: 53380794
• Molecular Formula: C51H61N5O9
• Molecular Weight: 888.07 g/mol
• Exact Mass: 887.45
• IUPAC Name: (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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: CCCCCCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C51H61N5O9/c1-4-5-6-7-8-9-10-12-33-14-17-35(18-15-33)36-19-21-37(22-20-36)48(61)52-27-26-45(59)56-28-11-13-42(56)50(63)55(3)46-38-23-25-44(58)40(31-38)39-29-34(16-24-43(39)57)30-41(51(64)65)54-47(60)32(2)53-49(46)62/h14-25,29,31-32,41-42,46,57-58H,4-13,26-28,30H2,1-3H3,(H,52,61)(H,53,62)(H,54,60)(H,64,65)/t32-,41-,42-,46-/m0/s1
• InChIKey: MLJVBTIHUPOPFT-WKGXFBDOSA-N
• XLogP: 6.67
• TPSA: 205.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 53380794) is (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 CCCCCCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 MLJVBTIHUPOPFT-WKGXFBDOSA-N. The full InChI is InChI=1S/C51H61N5O9/c1-4-5-6-7-8-9-10-12-33-14-17-35(18-15-33)36-19-21-37(22-20-36)48(61)52-27-26-45(59)56-28-11-13-42(56)50(63)55(3)46-38-23-25-44(58)40(31-38)39-29-34(16-24-43(39)57)30-41(51(64)65)54-47(60)32(2)53-49(46)62/h14-25,29,31-32,41-42,46,57-58H,4-13,26-28,30H2,1-3H3,(H,52,61)(H,53,62)(H,54,60)(H,64,65)/t32-,41-,42-,46-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 888.07 g/mol, XLogP of 6.67, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2S)-1-[3-[[4-(4-nonylphenyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-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 53380794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).