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

C37H64O16S — CID 23427981

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

[3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate (PubChem CID 23427981) has the molecular formula C37H64O16S and a molecular weight of 796.97 g/mol. Its IUPAC name is [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate
• PubChem CID: 23427981
• Molecular Formula: C37H64O16S
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.39
• IUPAC Name: [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate
• SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)OC1OC(COS(=O)(=O)O)C(O)C1OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C37H64O16S/c1-17(2)25(51-34-31(29(43)26(52-34)16-50-54(46,47)48)53-33-30(44)28(42)24(41)15-49-33)7-6-18(3)20-13-22(39)32-36(20,5)11-9-27-35(4)10-8-19(38)12-21(35)23(40)14-37(27,32)45/h17-34,38-45H,6-16H2,1-5H3,(H,46,47,48)/t18-,19+,20-,21?,22?,23+,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,35+,36-,37+/m1/s1
• InChIKey: PEAJCXDTCACCAY-CPVAYIDJSA-N
• XLogP: 0.25
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate (CID 23427981) is [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate.

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

The canonical SMILES for [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate is CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)OC1OC(COS(=O)(=O)O)C(O)C1OC1OCC(O)C(O)C1O.

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

The InChIKey is PEAJCXDTCACCAY-CPVAYIDJSA-N. The full InChI is InChI=1S/C37H64O16S/c1-17(2)25(51-34-31(29(43)26(52-34)16-50-54(46,47)48)53-33-30(44)28(42)24(41)15-49-33)7-6-18(3)20-13-22(39)32-36(20,5)11-9-27-35(4)10-8-19(38)12-21(35)23(40)14-37(27,32)45/h17-34,38-45H,6-16H2,1-5H3,(H,46,47,48)/t18-,19+,20-,21?,22?,23+,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,35+,36-,37+/m1/s1.

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

[3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate has a molecular weight of 796.97 g/mol, XLogP of 0.25, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 23427981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).