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

C28H48O9S — CID 137346432

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

[(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 137346432) has the molecular formula C28H48O9S and a molecular weight of 560.75 g/mol. Its IUPAC name is [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 137346432
• Molecular Formula: C28H48O9S
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.30
• IUPAC Name: [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC(CO)[C@@H](C)C=C[C@@H](C)[C@H]1[C@@H](O)C(O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C(OS(=O)(=O)O)C[C@]12O
• InChI: InChI=1S/C28H48O9S/c1-15(17(3)14-29)6-7-16(2)22-23(31)24(32)25-27(22,5)11-9-21-26(4)10-8-18(30)12-19(26)20(13-28(21,25)33)37-38(34,35)36/h6-7,15-25,29-33H,8-14H2,1-5H3,(H,34,35,36)/t15-,16+,17?,18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,28-/m0/s1
• InChIKey: FJVHTICYFNMJHK-FKUPNPNLSA-N
• XLogP: 2.32
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 137346432) is [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

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

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

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

The InChIKey is FJVHTICYFNMJHK-FKUPNPNLSA-N. The full InChI is InChI=1S/C28H48O9S/c1-15(17(3)14-29)6-7-16(2)22-23(31)24(32)25-27(22,5)11-9-21-26(4)10-8-18(30)12-19(26)20(13-28(21,25)33)37-38(34,35)36/h6-7,15-25,29-33H,8-14H2,1-5H3,(H,34,35,36)/t15-,16+,17?,18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,28-/m0/s1.

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

[(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 560.75 g/mol, XLogP of 2.32, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 137346432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).