[(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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

C55H90O28S — CID 163074165

About [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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

[(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 163074165) has the molecular formula C55H90O28S and a molecular weight of 1231.36 g/mol. Its IUPAC name is [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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: [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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: 163074165
• Molecular Formula: C55H90O28S
• Molecular Weight: 1231.36 g/mol
• Exact Mass: 1230.53
• IUPAC Name: [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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: CC(C)[C@@H]1O[C@@H]1[C@](C)(O)[C@H]1CC[C@H]2[C@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)C(O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C55H90O28S/c1-19(2)43-47(79-43)55(8,68)31-10-9-25-24-16-28(27-15-23(83-84(69,70)71)11-13-53(27,6)26(24)12-14-54(25,31)7)76-50-42(67)44(34(59)22(5)75-50)80-51-45(81-48-40(65)37(62)32(57)20(3)73-48)36(61)30(18-72-51)78-52-46(39(64)35(60)29(17-56)77-52)82-49-41(66)38(63)33(58)21(4)74-49/h12,19-25,27-52,56-68H,9-11,13-18H2,1-8H3,(H,69,70,71)/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30-,31+,32-,33-,34-,35+,36+,37?,38+,39+,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1
• InChIKey: IGTRMGIUNPRXMG-GYLXSHCDSA-N
• XLogP: -3.26
• TPSA: 431.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.36
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 163074165) is [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 CC(C)[C@@H]1O[C@@H]1[C@](C)(O)[C@H]1CC[C@H]2[C@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)C(O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 IGTRMGIUNPRXMG-GYLXSHCDSA-N. The full InChI is InChI=1S/C55H90O28S/c1-19(2)43-47(79-43)55(8,68)31-10-9-25-24-16-28(27-15-23(83-84(69,70)71)11-13-53(27,6)26(24)12-14-54(25,31)7)76-50-42(67)44(34(59)22(5)75-50)80-51-45(81-48-40(65)37(62)32(57)20(3)73-48)36(61)30(18-72-51)78-52-46(39(64)35(60)29(17-56)77-52)82-49-41(66)38(63)33(58)21(4)74-49/h12,19-25,27-52,56-68H,9-11,13-18H2,1-8H3,(H,69,70,71)/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30-,31+,32-,33-,34-,35+,36+,37?,38+,39+,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1.

What are the key properties of [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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?

[(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 1231.36 g/mol, XLogP of -3.26, 16 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxy-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]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 163074165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).