sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate

C57H91NaO27S — CID 44583916

About sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate

sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate (PubChem CID 44583916) has the molecular formula C57H91NaO27S and a molecular weight of 1263.38 g/mol. Its IUPAC name is sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate.

Molecular Properties

• Compound Name: sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate
• PubChem CID: 44583916
• Molecular Formula: C57H91NaO27S
• Molecular Weight: 1263.38 g/mol
• Exact Mass: 1262.54
• IUPAC Name: sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate
• SMILES: CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)C(=O)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[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@@]21C.[Na+]
• InChI: InChI=1S/C57H92O27S.Na/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50;/h14,21-26,28-30,32-37,39-54,59-61,63-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,39+,40?,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-;/m1./s1
• InChIKey: MCIMMTVTCQEXGB-UZHDTZHRSA-M
• XLogP: -4.39
• TPSA: 415.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.38
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	11
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': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate?

The IUPAC name of sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate (CID 44583916) is sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate.

What is the SMILES notation for sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate?

The canonical SMILES for sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate is CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)C(=O)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[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@@]21C.[Na+].

What is the InChIKey of sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate?

The InChIKey is MCIMMTVTCQEXGB-UZHDTZHRSA-M. The full InChI is InChI=1S/C57H92O27S.Na/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50;/h14,21-26,28-30,32-37,39-54,59-61,63-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,39+,40?,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-;/m1./s1.

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

sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate has a molecular weight of 1263.38 g/mol, XLogP of -4.39, 17 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-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] sulfate is sourced from PubChem (CID 44583916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).