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

C27H48O9S — CID 162853196

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

[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate (PubChem CID 162853196) has the molecular formula C27H48O9S and a molecular weight of 548.74 g/mol. Its IUPAC name is [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
• PubChem CID: 162853196
• Molecular Formula: C27H48O9S
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
• SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C(OS(=O)(=O)O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H48O9S/c1-15(14-28)6-5-7-16(2)21-23(31)24(36-37(33,34)35)22-18-12-20(30)27(32)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15-,16-,17+,18?,19?,20-,21+,22?,23-,24?,25-,26-,27+/m1/s1
• InChIKey: DHQHGLYIFNPUOG-NBJHUEPDSA-N
• XLogP: 2.30
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
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 [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate?

The IUPAC name of [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate (CID 162853196) is [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate.

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

The canonical SMILES for [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate is C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C(OS(=O)(=O)O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is DHQHGLYIFNPUOG-NBJHUEPDSA-N. The full InChI is InChI=1S/C27H48O9S/c1-15(14-28)6-5-7-16(2)21-23(31)24(36-37(33,34)35)22-18-12-20(30)27(32)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15-,16-,17+,18?,19?,20-,21+,22?,23-,24?,25-,26-,27+/m1/s1.

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

[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate has a molecular weight of 548.74 g/mol, XLogP of 2.30, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate is sourced from PubChem (CID 162853196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).