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

C32H56O12S — CID 102272719

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

[(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 102272719) has the molecular formula C32H56O12S and a molecular weight of 664.86 g/mol. Its IUPAC name is [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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: [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 102272719
• Molecular Formula: C32H56O12S
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.35
• IUPAC Name: [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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(O)C2CC(OS(=O)(=O)O)CC[C@@]21C)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H56O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28-,29-,30+,31-,32+/m1/s1
• InChIKey: CTVYBBZGUXOEAT-CDOUEZJHSA-N
• XLogP: 1.79
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 102272719) is [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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 [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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(O)C2CC(OS(=O)(=O)O)CC[C@@]21C)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is CTVYBBZGUXOEAT-CDOUEZJHSA-N. The full InChI is InChI=1S/C32H56O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28-,29-,30+,31-,32+/m1/s1.

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

[(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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 664.86 g/mol, XLogP of 1.79, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-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 102272719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).