(5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

C47H69N7O12 — CID 165359787

About (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

(5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid (PubChem CID 165359787) has the molecular formula C47H69N7O12 and a molecular weight of 924.11 g/mol. Its IUPAC name is (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
• PubChem CID: 165359787
• Molecular Formula: C47H69N7O12
• Molecular Weight: 924.11 g/mol
• Exact Mass: 923.50
• IUPAC Name: (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
• SMILES: C=C1C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=O)NC(CC)C(=O)NC(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)NC(C(=O)OC)CCC(=O)N1C
• InChI: InChI=1S/C47H69N7O12/c1-12-33-44(60)50-34(19-18-27(4)23-28(5)38(65-10)24-32-16-14-13-15-17-32)29(6)41(57)51-35(47(64)66-11)20-21-40(56)54(9)31(8)43(59)48-30(7)42(58)52-36(22-26(2)3)45(61)53-37(46(62)63)25-39(55)49-33/h13-19,23,26,28-30,33-38H,8,12,20-22,24-25H2,1-7,9-11H3,(H,48,59)(H,49,55)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,62,63)/b19-18+,27-23+/t28-,29-,30+,33?,34?,35?,36?,37+,38-/m0/s1
• InChIKey: MBMJHNCKPVQQHC-BSNBHXMKSA-N
• XLogP: 1.82
• TPSA: 267.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.11
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

The IUPAC name of (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid (CID 165359787) is (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid.

What is the SMILES notation for (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

The canonical SMILES for (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid is C=C1C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=O)NC(CC)C(=O)NC(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)NC(C(=O)OC)CCC(=O)N1C.

What is the InChIKey of (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

The InChIKey is MBMJHNCKPVQQHC-BSNBHXMKSA-N. The full InChI is InChI=1S/C47H69N7O12/c1-12-33-44(60)50-34(19-18-27(4)23-28(5)38(65-10)24-32-16-14-13-15-17-32)29(6)41(57)51-35(47(64)66-11)20-21-40(56)54(9)31(8)43(59)48-30(7)42(58)52-36(22-26(2)3)45(61)53-37(46(62)63)25-39(55)49-33/h13-19,23,26,28-30,33-38H,8,12,20-22,24-25H2,1-7,9-11H3,(H,48,59)(H,49,55)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,62,63)/b19-18+,27-23+/t28-,29-,30+,33?,34?,35?,36?,37+,38-/m0/s1.

What are the key properties of (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

(5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid has a molecular weight of 924.11 g/mol, XLogP of 1.82, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11R,19S)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid is sourced from PubChem (CID 165359787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).