[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

C52H78O22S2 — CID 53357022

About [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate (PubChem CID 53357022) 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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
• PubChem CID: 53357022
• 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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
• SMILES: C=C1C[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O[C@@H]1[C@](C)(O)/C=C/C(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)CC[C@H](C)[C@H]2O[C@H]1[C@H]3O
• InChI: InChI=1S/C52H78O22S2/c1-25-9-13-50(6)41(67-38-21-39-45(70-44(25)38)46(54)52(8)43(68-39)23-35-36(72-52)17-26(2)47(69-35)48(4,55)12-10-27(3)53)24-40-51(7,74-50)14-11-28-29(66-40)18-31-30(63-28)19-32-33(64-31)20-37-34(65-32)22-42(73-76(59,60)61)49(5,71-37)15-16-62-75(56,57)58/h10,12,25,28-47,54-55H,2,9,11,13-24H2,1,3-8H3,(H,56,57,58)(H,59,60,61)/b12-10+/t25-,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: CDFZWUABAPXNMN-HJLXCWLZSA-N
• XLogP: 3.52
• TPSA: 286.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.31
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The IUPAC name of [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate (CID 53357022) is [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate.

What is the SMILES notation for [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The canonical SMILES for [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate is C=C1C[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O[C@@H]1[C@](C)(O)/C=C/C(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)CC[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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The InChIKey is CDFZWUABAPXNMN-HJLXCWLZSA-N. The full InChI is InChI=1S/C52H78O22S2/c1-25-9-13-50(6)41(67-38-21-39-45(70-44(25)38)46(54)52(8)43(68-39)23-35-36(72-52)17-26(2)47(69-35)48(4,55)12-10-27(3)53)24-40-51(7,74-50)14-11-28-29(66-40)18-31-30(63-28)19-32-33(64-31)20-37-34(65-32)22-42(73-76(59,60)61)49(5,71-37)15-16-62-75(56,57)58/h10,12,25,28-47,54-55H,2,9,11,13-24H2,1,3-8H3,(H,56,57,58)(H,59,60,61)/b12-10+/t25-,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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate has a molecular weight of 1119.31 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 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,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate is sourced from PubChem (CID 53357022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).