[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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

C47H70O21S2 — CID 71577610

About [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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 71577610) has the molecular formula C47H70O21S2 and a molecular weight of 1035.19 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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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: 71577610
• Molecular Formula: C47H70O21S2
• Molecular Weight: 1035.19 g/mol
• Exact Mass: 1034.39
• IUPAC Name: [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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=C1C[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O[C@H]1C(C)=O)O[C@@H]1C[C@@H]2O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@](C)(CCOS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@H]9O[C@H]8C[C@H]7O[C@H]6CC[C@@]5(C)O[C@@]4(C)C[C@H](C)[C@H]2O[C@H]1[C@H]3O
• InChI: InChI=1S/C47H70O21S2/c1-21-12-32-31(63-40(21)23(3)48)18-39-47(7,66-32)43(49)42-35(62-39)16-34-41(64-42)22(2)20-46(6)37(61-34)19-36-45(5,68-46)9-8-24-25(60-36)13-27-26(57-24)14-28-29(58-27)15-33-30(59-28)17-38(67-70(53,54)55)44(4,65-33)10-11-56-69(50,51)52/h22,24-43,49H,1,8-20H2,2-7H3,(H,50,51,52)(H,53,54,55)/t22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-/m0/s1
• InChIKey: OBUQKHSSFWRNET-HZUJQLGFSA-N
• XLogP: 2.82
• TPSA: 266.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.19
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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 71577610) is [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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=C1C[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O[C@H]1C(C)=O)O[C@@H]1C[C@@H]2O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@](C)(CCOS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@H]9O[C@H]8C[C@H]7O[C@H]6CC[C@@]5(C)O[C@@]4(C)C[C@H](C)[C@H]2O[C@H]1[C@H]3O.

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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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 OBUQKHSSFWRNET-HZUJQLGFSA-N. The full InChI is InChI=1S/C47H70O21S2/c1-21-12-32-31(63-40(21)23(3)48)18-39-47(7,66-32)43(49)42-35(62-39)16-34-41(64-42)22(2)20-46(6)37(61-34)19-36-45(5,68-46)9-8-24-25(60-36)13-27-26(57-24)14-28-29(58-27)15-33-30(59-28)17-38(67-70(53,54)55)44(4,65-33)10-11-56-69(50,51)52/h22,24-43,49H,1,8-20H2,2-7H3,(H,50,51,52)(H,53,54,55)/t22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-/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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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 1035.19 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 19 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,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-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 71577610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).