[(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate

C52H78O22S2 — CID 71578008

About [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate

[(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate (PubChem CID 71578008) has the molecular formula C52H78O22S2 and a molecular weight of 1119.31 g/mol. Its IUPAC name is [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate.

Molecular Properties

• Compound Name: [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate
• PubChem CID: 71578008
• Molecular Formula: C52H78O22S2
• Molecular Weight: 1119.31 g/mol
• Exact Mass: 1118.44
• IUPAC Name: [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate
• SMILES: C=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)(CCOS(=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)CO
• InChI: InChI=1S/C52H78O22S2/c1-25(24-53)9-11-48(4,55)47-26(2)15-36-35(69-47)21-43-52(8,72-36)46(54)45-39(68-43)19-38-44(70-45)27(3)23-51(7)41(67-38)22-40-50(6,74-51)12-10-28-29(66-40)16-31-30(63-28)17-32-33(64-31)18-37-34(65-32)20-42(73-76(59,60)61)49(5,71-37)13-14-62-75(56,57)58/h9,11,27-47,53-55H,1-2,10,12-24H2,3-8H3,(H,56,57,58)(H,59,60,61)/b11-9+/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50+,51-,52-/m0/s1
• InChIKey: BUUJDBIARAIEJF-ADEOGYFXSA-N
• XLogP: 3.09
• TPSA: 289.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.31
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate?

The IUPAC name of [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate (CID 71578008) is [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate.

What is the SMILES notation for [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate?

The canonical SMILES for [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate is C=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)(CCOS(=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)CO.

What is the InChIKey of [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate?

The InChIKey is BUUJDBIARAIEJF-ADEOGYFXSA-N. The full InChI is InChI=1S/C52H78O22S2/c1-25(24-53)9-11-48(4,55)47-26(2)15-36-35(69-47)21-43-52(8,72-36)46(54)45-39(68-43)19-38-44(70-45)27(3)23-51(7)41(67-38)22-40-50(6,74-51)12-10-28-29(66-40)16-31-30(63-28)17-32-33(64-31)18-37-34(65-32)20-42(73-76(59,60)61)49(5,71-37)13-14-62-75(56,57)58/h9,11,27-47,53-55H,1-2,10,12-24H2,3-8H3,(H,56,57,58)(H,59,60,61)/b11-9+/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50+,51-,52-/m0/s1.

What are the key properties of [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate?

[(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate has a molecular weight of 1119.31 g/mol, XLogP of 3.09, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-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] hydrogen sulfate is sourced from PubChem (CID 71578008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).