[6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C58H96O29S — CID 163130119

About [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 163130119) has the molecular formula C58H96O29S and a molecular weight of 1289.44 g/mol. Its IUPAC name is [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 163130119
• Molecular Formula: C58H96O29S
• Molecular Weight: 1289.44 g/mol
• Exact Mass: 1288.58
• IUPAC Name: [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: COC1OC(OC2C(C)OC(OC3C(O)C(OC4CC5C(=CCC6(C)C5CCC6C(C)(O)CC(=O)C(C)C(C)C)C5(C)CCC(OS(=O)(=O)O)CC45)OC(C)C3(O)O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C58H96O29S/c1-21(2)22(3)32(59)20-57(10,70)34-13-12-29-28-19-33(31-18-27(87-88(73,74)75)14-16-55(31,8)30(28)15-17-56(29,34)9)81-52-44(69)48(58(71,72)26(7)80-52)85-53-47(84-51-41(66)38(63)36(61)24(5)78-51)43(68)45(25(6)79-53)82-54-46(39(64)42(67)49(76-11)86-54)83-50-40(65)37(62)35(60)23(4)77-50/h15,21-29,31,33-54,60-72H,12-14,16-20H2,1-11H3,(H,73,74,75)
• InChIKey: FVBYETQLPDSPBC-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 445.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.44
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 163130119) is [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is COC1OC(OC2C(C)OC(OC3C(O)C(OC4CC5C(=CCC6(C)C5CCC6C(C)(O)CC(=O)C(C)C(C)C)C5(C)CCC(OS(=O)(=O)O)CC45)OC(C)C3(O)O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is FVBYETQLPDSPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H96O29S/c1-21(2)22(3)32(59)20-57(10,70)34-13-12-29-28-19-33(31-18-27(87-88(73,74)75)14-16-55(31,8)30(28)15-17-56(29,34)9)81-52-44(69)48(58(71,72)26(7)80-52)85-53-47(84-51-41(66)38(63)36(61)24(5)78-51)43(68)45(25(6)79-53)82-54-46(39(64)42(67)49(76-11)86-54)83-50-40(65)37(62)35(60)23(4)77-50/h15,21-29,31,33-54,60-72H,12-14,16-20H2,1-11H3,(H,73,74,75).

What are the key properties of [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

[6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 1289.44 g/mol, XLogP of -2.11, 18 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 163130119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).