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

C27H48O10S — CID 175647484

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

[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 175647484) has the molecular formula C27H48O10S and a molecular weight of 564.74 g/mol. Its IUPAC name is [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 175647484
• Molecular Formula: C27H48O10S
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.30
• IUPAC Name: [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@@H]3[C@@H](O)[C@@H](O)[C@]12O
• InChI: InChI=1S/C27H48O10S/c1-14(13-28)6-5-7-15(2)19-21(30)22(31)23-26(19,4)11-9-18-25(3)10-8-16(37-38(34,35)36)12-17(25)20(29)24(32)27(18,23)33/h14-24,28-33H,5-13H2,1-4H3,(H,34,35,36)/t14?,15-,16+,17-,18-,19+,20-,21-,22+,23-,24-,25+,26-,27+/m1/s1
• InChIKey: FFYVBZRCYXQJAS-JFBZLKDJSA-N
• XLogP: 1.27
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	7
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 [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 175647484) is [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

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

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

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

The InChIKey is FFYVBZRCYXQJAS-JFBZLKDJSA-N. The full InChI is InChI=1S/C27H48O10S/c1-14(13-28)6-5-7-15(2)19-21(30)22(31)23-26(19,4)11-9-18-25(3)10-8-16(37-38(34,35)36)12-17(25)20(29)24(32)27(18,23)33/h14-24,28-33H,5-13H2,1-4H3,(H,34,35,36)/t14?,15-,16+,17-,18-,19+,20-,21-,22+,23-,24-,25+,26-,27+/m1/s1.

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

[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 564.74 g/mol, XLogP of 1.27, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 175647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).