[(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate

C33H58O13S — CID 163132444

About [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate

[(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate (PubChem CID 163132444) has the molecular formula C33H58O13S and a molecular weight of 694.88 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163132444
• Molecular Formula: C33H58O13S
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.36
• IUPAC Name: [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@H]1[C@H](O)[C@@H](O[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)C(O)C3[C@]4(O)C[C@H](O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(C)C)O[C@H]1COS(=O)(=O)O
• InChI: InChI=1S/C33H58O13S/c1-16(2)21(45-30-27(38)28(43-6)22(46-30)15-44-47(40,41)42)8-7-17(3)24-25(36)26(37)29-32(24,5)12-10-23-31(4)11-9-18(34)13-19(31)20(35)14-33(23,29)39/h16-30,34-39H,7-15H2,1-6H3,(H,40,41,42)/t17-,18+,19?,20+,21+,22+,23?,24+,25-,26?,27+,28-,29?,30+,31+,32-,33+/m1/s1
• InChIKey: GQQDPJUFPGTLAL-JSYKOZLISA-N
• XLogP: 1.41
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
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 [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate (CID 163132444) is [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate is CO[C@H]1[C@H](O)[C@@H](O[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)C(O)C3[C@]4(O)C[C@H](O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(C)C)O[C@H]1COS(=O)(=O)O.

What is the InChIKey of [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate?

The InChIKey is GQQDPJUFPGTLAL-JSYKOZLISA-N. The full InChI is InChI=1S/C33H58O13S/c1-16(2)21(45-30-27(38)28(43-6)22(46-30)15-44-47(40,41)42)8-7-17(3)24-25(36)26(37)29-32(24,5)12-10-23-31(4)11-9-18(34)13-19(31)20(35)14-33(23,29)39/h16-30,34-39H,7-15H2,1-6H3,(H,40,41,42)/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 [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate?

[(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate has a molecular weight of 694.88 g/mol, XLogP of 1.41, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S)-4-hydroxy-3-methoxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,15S,16R,17R)-3,6,8,15,16-pentahydroxy-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]oxyoxolan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163132444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).