sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate

C41H59N2NaO10S — CID 23426875

About sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate

sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate (PubChem CID 23426875) has the molecular formula C41H59N2NaO10S and a molecular weight of 794.98 g/mol. Its IUPAC name is sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate
• PubChem CID: 23426875
• Molecular Formula: C41H59N2NaO10S
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.38
• IUPAC Name: sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate
• SMILES: COC1/C=C(C)/C=C/C(C)/C=C(\C)C(=O)OC(/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)[O-])NC=O)C(C)/C=C/C=C/C(OC)CC/C=C(C)/C=C/C1.[Na+]
• InChI: InChI=1S/C41H60N2O10S.Na/c1-29-14-12-18-36(50-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(45)38(43-28-44)27-52-54(47,48)49)53-41(46)35(7)24-30(2)20-21-31(3)25-37(51-9)19-13-15-29;/h10-11,13-17,20-25,28,30,33,36-39H,12,18-19,26-27H2,1-9H3,(H,42,45)(H,43,44)(H,47,48,49);/q;+1/p-1/b15-13+,16-10+,17-11+,21-20+,29-14+,31-25+,32-22+,34-23+,35-24+;/t30?,33?,36?,37?,38-,39?;/m0./s1
• InChIKey: TWZQFGHLZFJBOO-WCLZTFRQSA-M
• XLogP: 3.05
• TPSA: 169.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate?

The IUPAC name of sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate (CID 23426875) is sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate.

What is the SMILES notation for sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate?

The canonical SMILES for sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate is COC1/C=C(C)/C=C/C(C)/C=C(\C)C(=O)OC(/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)[O-])NC=O)C(C)/C=C/C=C/C(OC)CC/C=C(C)/C=C/C1.[Na+].

What is the InChIKey of sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate?

The InChIKey is TWZQFGHLZFJBOO-WCLZTFRQSA-M. The full InChI is InChI=1S/C41H60N2O10S.Na/c1-29-14-12-18-36(50-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(45)38(43-28-44)27-52-54(47,48)49)53-41(46)35(7)24-30(2)20-21-31(3)25-37(51-9)19-13-15-29;/h10-11,13-17,20-25,28,30,33,36-39H,12,18-19,26-27H2,1-9H3,(H,42,45)(H,43,44)(H,47,48,49);/q;+1/p-1/b15-13+,16-10+,17-11+,21-20+,29-14+,31-25+,32-22+,34-23+,35-24+;/t30?,33?,36?,37?,38-,39?;/m0./s1.

What are the key properties of sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate?

sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate has a molecular weight of 794.98 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,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]amino]-2-formamido-3-oxopropyl] sulfate is sourced from PubChem (CID 23426875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).