[6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C60H100O27S — CID 163148124

About [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 163148124) has the molecular formula C60H100O27S and a molecular weight of 1285.50 g/mol. Its IUPAC name is [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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: 163148124
• Molecular Formula: C60H100O27S
• Molecular Weight: 1285.50 g/mol
• Exact Mass: 1284.62
• IUPAC Name: [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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: CCC(C(C)C)C1CC1C(C)(O)C1CCC2C3CC(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C
• InChI: InChI=1S/C60H100O27S/c1-11-28(22(2)3)29-19-33(29)60(10,73)37-13-12-31-30-20-35(34-18-27(87-88(74,75)76)14-16-58(34,8)32(30)15-17-59(31,37)9)81-55-48(72)50(41(65)36(21-61)82-55)84-57-52(86-54-46(70)43(67)39(63)24(5)78-54)47(71)49(26(7)80-57)83-56-51(44(68)40(64)25(6)79-56)85-53-45(69)42(66)38(62)23(4)77-53/h15,22-31,33-57,61-73H,11-14,16-21H2,1-10H3,(H,74,75,76)
• InChIKey: MIRFHGPGHPQSLV-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 418.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.50
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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 [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 163148124) is [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 CCC(C(C)C)C1CC1C(C)(O)C1CCC2C3CC(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.

What is the InChIKey of [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 MIRFHGPGHPQSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100O27S/c1-11-28(22(2)3)29-19-33(29)60(10,73)37-13-12-31-30-20-35(34-18-27(87-88(74,75)76)14-16-58(34,8)32(30)15-17-59(31,37)9)81-55-48(72)50(41(65)36(21-61)82-55)84-57-52(86-54-46(70)43(67)39(63)24(5)78-54)47(71)49(26(7)80-57)83-56-51(44(68)40(64)25(6)79-56)85-53-45(69)42(66)38(62)23(4)77-53/h15,22-31,33-57,61-73H,11-14,16-21H2,1-10H3,(H,74,75,76).

What are the key properties of [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 1285.50 g/mol, XLogP of -0.98, 18 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[5-[4,5-dihydroxy-6-methyl-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[1-hydroxy-1-[2-(2-methylpentan-3-yl)cyclopropyl]ethyl]-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 163148124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).