sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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

C40H57N2NaO10S — CID 23426874

IUPACsodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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
SMILESCOC1/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+]
InChIInChI=1S/C40H58N2O10S.Na/c1-29-13-11-17-35(49-7)16-10-9-15-33(5)39(52-38(44)24-22-30(2)19-20-31(3)25-36(50-8)18-12-14-29)34(6)23-21-32(4)26-41-40(45)37(42-28-43)27-51-53(46,47)48;/h9-10,12-16,19-25,28,30,33,35-37,39H,11,17-18,26-27H2,1-8H3,(H,41,45)(H,42,43)(H,46,47,48);/q;+1/p-1/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13+,31-25+,32-21+,34-23+;/t30?,33?,35?,36?,37-,39?;/m0./s1
InChIKeyLPNMNZOBSCASQD-BQJYWVDPSA-M
MW780.96 g/mol
LogP2.66
Rot. Bonds12

About sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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-tetramethyl-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 23426874) has the molecular formula C40H57N2NaO10S and a molecular weight of 780.96 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-tetramethyl-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 Namesodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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 CID23426874
Molecular FormulaC40H57N2NaO10S
Molecular Weight780.96 g/mol
Exact Mass780.36
IUPAC Namesodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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
SMILESCOC1/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+]
InChIInChI=1S/C40H58N2O10S.Na/c1-29-13-11-17-35(49-7)16-10-9-15-33(5)39(52-38(44)24-22-30(2)19-20-31(3)25-36(50-8)18-12-14-29)34(6)23-21-32(4)26-41-40(45)37(42-28-43)27-51-53(46,47)48;/h9-10,12-16,19-25,28,30,33,35-37,39H,11,17-18,26-27H2,1-8H3,(H,41,45)(H,42,43)(H,46,47,48);/q;+1/p-1/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13+,31-25+,32-21+,34-23+;/t30?,33?,35?,36?,37-,39?;/m0./s1
InChIKeyLPNMNZOBSCASQD-BQJYWVDPSA-M
XLogP2.66
TPSA169.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.96
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tetramethyl-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-tetramethyl-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 23426874) is sodium [(2S)-3-[[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-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-tetramethyl-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-tetramethyl-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(=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-tetramethyl-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 LPNMNZOBSCASQD-BQJYWVDPSA-M. The full InChI is InChI=1S/C40H58N2O10S.Na/c1-29-13-11-17-35(49-7)16-10-9-15-33(5)39(52-38(44)24-22-30(2)19-20-31(3)25-36(50-8)18-12-14-29)34(6)23-21-32(4)26-41-40(45)37(42-28-43)27-51-53(46,47)48;/h9-10,12-16,19-25,28,30,33,35-37,39H,11,17-18,26-27H2,1-8H3,(H,41,45)(H,42,43)(H,46,47,48);/q;+1/p-1/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13+,31-25+,32-21+,34-23+;/t30?,33?,35?,36?,37-,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-tetramethyl-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-tetramethyl-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 780.96 g/mol, XLogP of 2.66, 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-tetramethyl-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 23426874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).