(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

C52H80N10O13S — CID 146683875

About (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid (PubChem CID 146683875) has the molecular formula C52H80N10O13S and a molecular weight of 1085.34 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
• PubChem CID: 146683875
• Molecular Formula: C52H80N10O13S
• Molecular Weight: 1085.34 g/mol
• Exact Mass: 1084.56
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-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](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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)OC)CCC(=O)N1C
• InChI: InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76?/m0/s1
• InChIKey: RHTINHKLEAGZRI-MPCZMROASA-N
• XLogP: 0.46
• TPSA: 349.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.34
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

The IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid (CID 146683875) is (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-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,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid?

The canonical SMILES for (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-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](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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)OC)CCC(=O)N1C.

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

The InChIKey is RHTINHKLEAGZRI-MPCZMROASA-N. The full InChI is InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76?/m0/s1.

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

(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid has a molecular weight of 1085.34 g/mol, XLogP of 0.46, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid is sourced from PubChem (CID 146683875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).