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

C34H58O13S — CID 163066204

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

[(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate (PubChem CID 163066204) has the molecular formula C34H58O13S and a molecular weight of 706.89 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 163066204
• Molecular Formula: C34H58O13S
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.36
• IUPAC Name: [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate
• SMILES: C=C(CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](OS(=O)(=O)O)[C@H](OC)[C@H]1O
• InChI: InChI=1S/C34H58O13S/c1-17(19(3)15-45-31-28(39)29(44-6)24(16-46-31)47-48(41,42)43)7-8-18(2)20-13-22(36)30-32(20,4)12-10-25-33(5)11-9-21(35)27(38)26(33)23(37)14-34(25,30)40/h18-31,35-40H,1,7-16H2,2-6H3,(H,41,42,43)/t18-,19?,20-,21+,22?,23?,24-,25?,26?,27+,28-,29+,30?,31-,32-,33-,34+/m1/s1
• InChIKey: NZWMYVZNFINGSN-CWBGUKBISA-N
• XLogP: 1.58
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate (CID 163066204) is [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate is C=C(CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](OS(=O)(=O)O)[C@H](OC)[C@H]1O.

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

The InChIKey is NZWMYVZNFINGSN-CWBGUKBISA-N. The full InChI is InChI=1S/C34H58O13S/c1-17(19(3)15-45-31-28(39)29(44-6)24(16-46-31)47-48(41,42)43)7-8-18(2)20-13-22(36)30-32(20,4)12-10-25-33(5)11-9-21(35)27(38)26(33)23(37)14-34(25,30)40/h18-31,35-40H,1,7-16H2,2-6H3,(H,41,42,43)/t18-,19?,20-,21+,22?,23?,24-,25?,26?,27+,28-,29+,30?,31-,32-,33-,34+/m1/s1.

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

[(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 706.89 g/mol, XLogP of 1.58, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163066204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).