[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 163130120

About [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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

[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 163130120) has the molecular formula C58H96O29S and a molecular weight of 1289.44 g/mol. Its IUPAC name is [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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: 163130120
• Molecular Formula: C58H96O29S
• Molecular Weight: 1289.44 g/mol
• Exact Mass: 1288.58
• IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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: CO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4C[C@@H]5C(=CC[C@@]6(C)[C@H]5CC[C@@H]6[C@@](C)(O)CC(=O)[C@@H](C)C(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@H](C)C3(O)O)O[C@@H]2C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
• 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)/t22-,23+,24+,25+,26+,27-,28-,29-,31+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55+,56-,57-/m0/s1
• InChIKey: FVBYETQLPDSPBC-GKUAZPEGSA-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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 163130120) is [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 CO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4C[C@@H]5C(=CC[C@@]6(C)[C@H]5CC[C@@H]6[C@@](C)(O)CC(=O)[C@@H](C)C(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@H](C)C3(O)O)O[C@@H]2C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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-GKUAZPEGSA-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)/t22-,23+,24+,25+,26+,27-,28-,29-,31+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55+,56-,57-/m0/s1.

What are the key properties of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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?

[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-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 163130120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).