sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate

C55H81NaO20S — CID 71576832

IUPACsodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate
SMILESC=CCC(/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCCO)[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)C[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C)C(=O)O.[Na+]
InChIInChI=1S/C55H82O20S.Na/c1-9-11-29(50(58)59)12-15-51(4,60)49-27(2)18-38-37(70-49)24-45-55(8,73-38)48(57)47-41(69-45)22-40-46(71-47)28(3)26-54(7)43(68-40)25-42-53(6,75-54)16-13-30-31(67-42)19-33-32(64-30)20-34-35(65-33)21-39-36(66-34)23-44(74-76(61,62)63)52(5,72-39)14-10-17-56;/h9,12,15,28-49,56-57,60H,1-2,10-11,13-14,16-26H2,3-8H3,(H,58,59)(H,61,62,63);/q;+1/p-1/b15-12+;/t28-,29?,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53+,54-,55-;/m0./s1
InChIKeyJQXOEPVPQUEQDR-IPZMPBPLSA-M
MW1117.29 g/mol
LogP1.04
Rot. Bonds11

About sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate

sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate (PubChem CID 71576832) has the molecular formula C55H81NaO20S and a molecular weight of 1117.29 g/mol. Its IUPAC name is sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate.

Molecular Properties

Compound Namesodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate
PubChem CID71576832
Molecular FormulaC55H81NaO20S
Molecular Weight1117.29 g/mol
Exact Mass1116.49
IUPAC Namesodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate
SMILESC=CCC(/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCCO)[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)C[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C)C(=O)O.[Na+]
InChIInChI=1S/C55H82O20S.Na/c1-9-11-29(50(58)59)12-15-51(4,60)49-27(2)18-38-37(70-49)24-45-55(8,73-38)48(57)47-41(69-45)22-40-46(71-47)28(3)26-54(7)43(68-40)25-42-53(6,75-54)16-13-30-31(67-42)19-33-32(64-30)20-34-35(65-33)21-39-36(66-34)23-44(74-76(61,62)63)52(5,72-39)14-10-17-56;/h9,12,15,28-49,56-57,60H,1-2,10-11,13-14,16-26H2,3-8H3,(H,58,59)(H,61,62,63);/q;+1/p-1/b15-12+;/t28-,29?,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53+,54-,55-;/m0./s1
InChIKeyJQXOEPVPQUEQDR-IPZMPBPLSA-M
XLogP1.04
TPSA265.95 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.29
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate?
The IUPAC name of sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate (CID 71576832) is sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate.
What is the SMILES notation for sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate?
The canonical SMILES for sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate is C=CCC(/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCCO)[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)C[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C)C(=O)O.[Na+].
What is the InChIKey of sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate?
The InChIKey is JQXOEPVPQUEQDR-IPZMPBPLSA-M. The full InChI is InChI=1S/C55H82O20S.Na/c1-9-11-29(50(58)59)12-15-51(4,60)49-27(2)18-38-37(70-49)24-45-55(8,73-38)48(57)47-41(69-45)22-40-46(71-47)28(3)26-54(7)43(68-40)25-42-53(6,75-54)16-13-30-31(67-42)19-33-32(64-30)20-34-35(65-33)21-39-36(66-34)23-44(74-76(61,62)63)52(5,72-39)14-10-17-56;/h9,12,15,28-49,56-57,60H,1-2,10-11,13-14,16-26H2,3-8H3,(H,58,59)(H,61,62,63);/q;+1/p-1/b15-12+;/t28-,29?,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53+,54-,55-;/m0./s1.
What are the key properties of sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate?
sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate has a molecular weight of 1117.29 g/mol, XLogP of 1.04, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-39-[(2R,3E)-5-carboxy-2-hydroxyocta-3,7-dien-2-yl]-33-hydroxy-13-(3-hydroxypropyl)-13,25,27,29,34-pentamethyl-38-methylidene-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] sulfate is sourced from PubChem (CID 71576832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).