2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate

C44H70O20S2 — CID 163107136

About 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate

2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate (PubChem CID 163107136) has the molecular formula C44H70O20S2 and a molecular weight of 983.16 g/mol. Its IUPAC name is 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate
• PubChem CID: 163107136
• Molecular Formula: C44H70O20S2
• Molecular Weight: 983.16 g/mol
• Exact Mass: 982.39
• IUPAC Name: 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate
• SMILES: CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(C)(OS(=O)(=O)O)C(C)(CCOS(=O)(=O)O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC(O)C(C)OC4(C)C(O)C3OC12
• InChI: InChI=1S/C44H70O20S2/c1-21-8-10-40(3)35(58-31-18-32-38(60-37(21)31)39(46)44(7)36(59-32)14-23(45)22(2)61-44)19-34-41(4,63-40)11-9-24-25(57-34)15-27-26(54-24)16-28-29(55-27)17-30-33(56-28)20-43(6,64-66(50,51)52)42(5,62-30)12-13-53-65(47,48)49/h21-39,45-46H,8-20H2,1-7H3,(H,47,48,49)(H,50,51,52)
• InChIKey: AJSPTAITORLTIW-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 259.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.16
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate?

The IUPAC name of 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate (CID 163107136) is 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate.

What is the SMILES notation for 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate?

The canonical SMILES for 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate is CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(C)(OS(=O)(=O)O)C(C)(CCOS(=O)(=O)O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC(O)C(C)OC4(C)C(O)C3OC12.

What is the InChIKey of 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate?

The InChIKey is AJSPTAITORLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O20S2/c1-21-8-10-40(3)35(58-31-18-32-38(60-37(21)31)39(46)44(7)36(59-32)14-23(45)22(2)61-44)19-34-41(4,63-40)11-9-24-25(57-34)15-27-26(54-24)16-28-29(55-27)17-30-33(56-28)20-43(6,64-66(50,51)52)42(5,62-30)12-13-53-65(47,48)49/h21-39,45-46H,8-20H2,1-7H3,(H,47,48,49)(H,50,51,52).

What are the key properties of 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate?

2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate has a molecular weight of 983.16 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate is sourced from PubChem (CID 163107136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).