[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H44O6S — CID 25033274

About [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 25033274) has the molecular formula C27H44O6S and a molecular weight of 496.71 g/mol. Its IUPAC name is [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 25033274
• Molecular Formula: C27H44O6S
• Molecular Weight: 496.71 g/mol
• Exact Mass: 496.29
• IUPAC Name: [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(C)CC(=O)C[C@H](C)C1CCC2C3C[C@H](O)C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C27H44O6S/c1-16(2)12-18(28)13-17(3)21-6-7-22-20-15-25(29)24-14-19(33-34(30,31)32)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-17,19-22,24-25,29H,6-8,10-15H2,1-5H3,(H,30,31,32)/t17-,19-,20?,21?,22?,24?,25-,26+,27+/m0/s1
• InChIKey: SCBMJCFFGQWLJL-FXFLTAMNSA-N
• XLogP: 5.37
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.71
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 25033274) is [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)CC(=O)C[C@H](C)C1CCC2C3C[C@H](O)C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is SCBMJCFFGQWLJL-FXFLTAMNSA-N. The full InChI is InChI=1S/C27H44O6S/c1-16(2)12-18(28)13-17(3)21-6-7-22-20-15-25(29)24-14-19(33-34(30,31)32)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-17,19-22,24-25,29H,6-8,10-15H2,1-5H3,(H,30,31,32)/t17-,19-,20?,21?,22?,24?,25-,26+,27+/m0/s1.

What are the key properties of [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 496.71 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 25033274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).