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

C46H62N2O7 — CID 89090623

About (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (PubChem CID 89090623) has the molecular formula C46H62N2O7 and a molecular weight of 755.01 g/mol. Its IUPAC name is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
• PubChem CID: 89090623
• Molecular Formula: C46H62N2O7
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.46
• IUPAC Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
• SMILES: CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\c2ccccc2)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/C46H62N2O7/c1-33-16-14-22-40(53-7)21-13-12-18-37(5)44(38(6)27-26-36(4)30-47-45(51)43(31-49)48-32-50)55-46(52)42(39-19-10-9-11-20-39)29-35(3)25-24-34(2)28-41(54-8)23-15-17-33/h9-13,15-21,24-29,32,35,37,40-41,43-44,49H,14,22-23,30-31H2,1-8H3,(H,47,51)(H,48,50)/b17-15+,18-12+,21-13+,25-24+,33-16-,34-28+,36-26+,38-27+,42-29+/t35-,37+,40-,41+,43+,44+/m1/s1
• InChIKey: DLGYKKNEUZGDBQ-IWBRCXERSA-N
• XLogP: 7.70
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.01
LogP ≤ 5	7.70
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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (CID 89090623) is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide is CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\c2ccccc2)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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?

The InChIKey is DLGYKKNEUZGDBQ-IWBRCXERSA-N. The full InChI is InChI=1S/C46H62N2O7/c1-33-16-14-22-40(53-7)21-13-12-18-37(5)44(38(6)27-26-36(4)30-47-45(51)43(31-49)48-32-50)55-46(52)42(39-19-10-9-11-20-39)29-35(3)25-24-34(2)28-41(54-8)23-15-17-33/h9-13,15-21,24-29,32,35,37,40-41,43-44,49H,14,22-23,30-31H2,1-8H3,(H,47,51)(H,48,50)/b17-15+,18-12+,21-13+,25-24+,33-16-,34-28+,36-26+,38-27+,42-29+/t35-,37+,40-,41+,43+,44+/m1/s1.

What are the key properties of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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 755.01 g/mol, XLogP of 7.70, 11 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,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-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 89090623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).