(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

C41H60N2O7 — CID 165365928

About (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (PubChem CID 165365928) has the molecular formula C41H60N2O7 and a molecular weight of 692.94 g/mol. Its IUPAC name is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
• PubChem CID: 165365928
• Molecular Formula: C41H60N2O7
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.44
• IUPAC Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
• SMILES: COC1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
• InChI: InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37?,38+,39+/m1/s1
• InChIKey: YVOFDUHVTLZRBY-IPZYHUEISA-N
• XLogP: 6.56
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?

The IUPAC name of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (CID 165365928) is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide is COC1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1.

What is the InChIKey of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?

The InChIKey is YVOFDUHVTLZRBY-IPZYHUEISA-N. The full InChI is InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37?,38+,39+/m1/s1.

What are the key properties of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?

(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide has a molecular weight of 692.94 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide is sourced from PubChem (CID 165365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).