[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate

C40H58N2O10S — CID 16757110

IUPAC[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate
SMILESCO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C/C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)O)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
InChIInChI=1S/C40H58N2O10S/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)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1
InChIKeyAFBHYGZBQNWUPX-MDFWTKNVSA-N
MW758.98 g/mol
LogP6.00
Rot. Bonds12

About [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate

[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate (PubChem CID 16757110) has the molecular formula C40H58N2O10S and a molecular weight of 758.98 g/mol. Its IUPAC name is [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate
PubChem CID16757110
Molecular FormulaC40H58N2O10S
Molecular Weight758.98 g/mol
Exact Mass758.38
IUPAC Name[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate
SMILESCO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C/C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)O)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
InChIInChI=1S/C40H58N2O10S/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)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1
InChIKeyAFBHYGZBQNWUPX-MDFWTKNVSA-N
XLogP6.00
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.98
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate?
The IUPAC name of [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate (CID 16757110) is [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate?
The canonical SMILES for [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate is CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C/C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)O)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)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate?
The InChIKey is AFBHYGZBQNWUPX-MDFWTKNVSA-N. The full InChI is InChI=1S/C40H58N2O10S/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)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1.
What are the key properties of [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate?
[(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate has a molecular weight of 758.98 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(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-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]amino]-2-formamido-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 16757110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).