[10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H46O8S2 — CID 14238127

About [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 14238127) has the molecular formula C27H46O8S2 and a molecular weight of 562.79 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 14238127
• Molecular Formula: C27H46O8S2
• Molecular Weight: 562.79 g/mol
• Exact Mass: 562.26
• IUPAC Name: [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(C)CCCC(COS(=O)(=O)O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H46O8S2/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25H,5-7,9-17H2,1-4H3,(H,28,29,30)(H,31,32,33)
• InChIKey: CLSGALVBCPGUPI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.79
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 14238127) is [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)CCCC(COS(=O)(=O)O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.

What is the InChIKey of [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is CLSGALVBCPGUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O8S2/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25H,5-7,9-17H2,1-4H3,(H,28,29,30)(H,31,32,33).

What are the key properties of [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

[10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 562.79 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 14238127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).