(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C50H66N8O13 — CID 163189980

About (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 163189980) has the molecular formula C50H66N8O13 and a molecular weight of 987.12 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 163189980
• Molecular Formula: C50H66N8O13
• Molecular Weight: 987.12 g/mol
• Exact Mass: 986.47
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
• InChI: InChI=1S/C50H66N8O13/c1-26(23-27(2)40(71-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)55-37(49(67)68)21-22-41(60)58(8)32(7)47(65)53-31(6)46(64)56-38(25-39(59)34-17-13-14-18-35(34)51)48(66)57-42(50(69)70)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,36-38,40,42H,7,21-22,24-25,51H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,66)(H,67,68)(H,69,70)/b20-19+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,40-,42+/m0/s1
• InChIKey: QXEKHQIBOJQMSZ-VTPQHVAHSA-N
• XLogP: 1.39
• TPSA: 321.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.12
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 163189980) is (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C.

What is the InChIKey of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is QXEKHQIBOJQMSZ-VTPQHVAHSA-N. The full InChI is InChI=1S/C50H66N8O13/c1-26(23-27(2)40(71-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)55-37(49(67)68)21-22-41(60)58(8)32(7)47(65)53-31(6)46(64)56-38(25-39(59)34-17-13-14-18-35(34)51)48(66)57-42(50(69)70)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,36-38,40,42H,7,21-22,24-25,51H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,66)(H,67,68)(H,69,70)/b20-19+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,40-,42+/m0/s1.

What are the key properties of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 987.12 g/mol, XLogP of 1.39, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 163189980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).