disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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

C55H80Na2O21S2 — CID 71577250

IUPACdisodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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@](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)(CCCOS(=O)(=O)[O-])[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.[Na+].[Na+]
InChIInChI=1S/C55H82O21S2.2Na/c1-10-12-28(2)13-16-51(5,57)50-29(3)19-39-38(71-50)25-46-55(9,74-39)49(56)48-42(70-46)23-41-47(72-48)30(4)27-54(8)44(69-41)26-43-53(7,76-54)17-14-31-32(68-43)20-34-33(65-31)21-35-36(66-34)22-40-37(67-35)24-45(75-78(61,62)63)52(6,73-40)15-11-18-64-77(58,59)60;;/h10,13,16,30-50,56-57H,1-3,11-12,14-15,17-27H2,4-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b16-13+;;/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54-,55-;;/m0../s1
InChIKeyPYMILQJJHIATNM-BYUNUOSMSA-L
MW1187.34 g/mol
LogP-1.62
Rot. Bonds12

About disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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

disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 71577250) has the molecular formula C55H80Na2O21S2 and a molecular weight of 1187.34 g/mol. Its IUPAC name is disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 Namedisodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 CID71577250
Molecular FormulaC55H80Na2O21S2
Molecular Weight1187.34 g/mol
Exact Mass1186.44
IUPAC Namedisodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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@](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)(CCCOS(=O)(=O)[O-])[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.[Na+].[Na+]
InChIInChI=1S/C55H82O21S2.2Na/c1-10-12-28(2)13-16-51(5,57)50-29(3)19-39-38(71-50)25-46-55(9,74-39)49(56)48-42(70-46)23-41-47(72-48)30(4)27-54(8)44(69-41)26-43-53(7,76-54)17-14-31-32(68-43)20-34-33(65-31)21-35-36(66-34)22-40-37(67-35)24-45(75-78(61,62)63)52(6,73-40)15-11-18-64-77(58,59)60;;/h10,13,16,30-50,56-57H,1-3,11-12,14-15,17-27H2,4-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b16-13+;;/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54-,55-;;/m0../s1
InChIKeyPYMILQJJHIATNM-BYUNUOSMSA-L
XLogP-1.62
TPSA274.85 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.34
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 71577250) is disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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@](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)(CCCOS(=O)(=O)[O-])[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.[Na+].[Na+].
What is the InChIKey of disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 PYMILQJJHIATNM-BYUNUOSMSA-L. The full InChI is InChI=1S/C55H82O21S2.2Na/c1-10-12-28(2)13-16-51(5,57)50-29(3)19-39-38(71-50)25-46-55(9,74-39)49(56)48-42(70-46)23-41-47(72-48)30(4)27-54(8)44(69-41)26-43-53(7,76-54)17-14-31-32(68-43)20-34-33(65-31)21-35-36(66-34)22-40-37(67-35)24-45(75-78(61,62)63)52(6,73-40)15-11-18-64-77(58,59)60;;/h10,13,16,30-50,56-57H,1-3,11-12,14-15,17-27H2,4-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b16-13+;;/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54-,55-;;/m0../s1.
What are the key properties of disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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?
disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 1187.34 g/mol, XLogP of -1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(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)-33-hydroxy-39-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(3-sulfonatooxypropyl)-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 71577250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).