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

C48H67N7O16 — CID 163042545

About (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 163042545) has the molecular formula C48H67N7O16 and a molecular weight of 998.10 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 163042545
• Molecular Formula: C48H67N7O16
• Molecular Weight: 998.10 g/mol
• Exact Mass: 997.46
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C48H67N7O16/c1-25(23-26(2)36(69-7)24-31-13-11-10-12-14-31)15-16-32-27(3)41(59)54-35(47(65)66)17-20-37(56)49-29(5)43(61)50-30(6)44(62)53-34(19-22-39(58)71-9)46(64)55-40(48(67)68)28(4)42(60)52-33(45(63)51-32)18-21-38(57)70-8/h10-16,23,26-28,30,32-36,40H,5,17-22,24H2,1-4,6-9H3,(H,49,56)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,59)(H,55,64)(H,65,66)(H,67,68)/t26-,27-,28-,30+,32-,33-,34-,35+,36-,40+/m0/s1
• InChIKey: RODJROXYYNRFDY-RLVFOSIISA-N
• XLogP: 0.08
• TPSA: 340.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.10
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 163042545) is (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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 RODJROXYYNRFDY-RLVFOSIISA-N. The full InChI is InChI=1S/C48H67N7O16/c1-25(23-26(2)36(69-7)24-31-13-11-10-12-14-31)15-16-32-27(3)41(59)54-35(47(65)66)17-20-37(56)49-29(5)43(61)50-30(6)44(62)53-34(19-22-39(58)71-9)46(64)55-40(48(67)68)28(4)42(60)52-33(45(63)51-32)18-21-38(57)70-8/h10-16,23,26-28,30,32-36,40H,5,17-22,24H2,1-4,6-9H3,(H,49,56)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,59)(H,55,64)(H,65,66)(H,67,68)/t26-,27-,28-,30+,32-,33-,34-,35+,36-,40+/m0/s1.

What are the key properties of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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 998.10 g/mol, XLogP of 0.08, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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 163042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).