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

C27H48O10S2 — CID 10699327

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

[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate (PubChem CID 10699327) has the molecular formula C27H48O10S2 and a molecular weight of 596.81 g/mol. Its IUPAC name is [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate
• PubChem CID: 10699327
• Molecular Formula: C27H48O10S2
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.27
• IUPAC Name: [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate
• SMILES: C[C@@H](CO)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H48O10S2/c1-17(15-28)5-4-6-18(16-36-38(30,31)32)21-9-10-22-20-8-7-19-13-25(37-39(33,34)35)24(29)14-27(19,3)23(20)11-12-26(21,22)2/h17-25,28-29H,4-16H2,1-3H3,(H,30,31,32)(H,33,34,35)/t17-,18+,19?,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1
• InChIKey: CUJQZBNFQDMATE-SAZAGTGQSA-N
• XLogP: 4.04
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate (CID 10699327) is [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate.

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

The canonical SMILES for [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate is C[C@@H](CO)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is CUJQZBNFQDMATE-SAZAGTGQSA-N. The full InChI is InChI=1S/C27H48O10S2/c1-17(15-28)5-4-6-18(16-36-38(30,31)32)21-9-10-22-20-8-7-19-13-25(37-39(33,34)35)24(29)14-27(19,3)23(20)11-12-26(21,22)2/h17-25,28-29H,4-16H2,1-3H3,(H,30,31,32)(H,33,34,35)/t17-,18+,19?,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1.

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

[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate has a molecular weight of 596.81 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate is sourced from PubChem (CID 10699327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).