[10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

C29H52O12S3 — CID 3557

About [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

[10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 3557) has the molecular formula C29H52O12S3 and a molecular weight of 688.92 g/mol. Its IUPAC name is [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 3557
• Molecular Formula: C29H52O12S3
• Molecular Weight: 688.92 g/mol
• Exact Mass: 688.26
• IUPAC Name: [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)CC4(C)C3CCC12C
• InChI: InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
• InChIKey: UYXOPBYFUWYADH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The IUPAC name of [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 3557) is [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

What is the SMILES notation for [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The canonical SMILES for [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)CC4(C)C3CCC12C.

What is the InChIKey of [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The InChIKey is UYXOPBYFUWYADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38).

What are the key properties of [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

[10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 688.92 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 3557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).