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

C33H58O13S — CID 102076497

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

[(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 102076497) has the molecular formula C33H58O13S and a molecular weight of 694.88 g/mol. Its IUPAC name is [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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: [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 102076497
• Molecular Formula: C33H58O13S
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.36
• IUPAC Name: [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC(C)C(CC[C@@H](C)[C@H]1CC(O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC(OS(=O)(=O)O)C2CC(O)CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H58O13S/c1-16(2)22(44-30-28(39)27(38)26(37)24(15-34)45-30)7-6-17(3)19-13-21(36)29-32(19,5)11-9-25-31(4)10-8-18(35)12-20(31)23(14-33(25,29)40)46-47(41,42)43/h16-30,34-40H,6-15H2,1-5H3,(H,41,42,43)/t17-,18?,19-,20?,21?,22?,23?,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1
• InChIKey: JFUFVKJEKUIXIK-MQCNPOTPSA-N
• XLogP: 1.15
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 102076497) is [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CC(C)C(CC[C@@H](C)[C@H]1CC(O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC(OS(=O)(=O)O)C2CC(O)CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is JFUFVKJEKUIXIK-MQCNPOTPSA-N. The full InChI is InChI=1S/C33H58O13S/c1-16(2)22(44-30-28(39)27(38)26(37)24(15-34)45-30)7-6-17(3)19-13-21(36)29-32(19,5)11-9-25-31(4)10-8-18(35)12-20(31)23(14-33(25,29)40)46-47(41,42)43/h16-30,34-40H,6-15H2,1-5H3,(H,41,42,43)/t17-,18?,19-,20?,21?,22?,23?,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1.

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

[(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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 694.88 g/mol, XLogP of 1.15, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13R,14S,17R)-3,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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 102076497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).