sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate

C57H95NaO26S — CID 101023191

About sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate

sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate (PubChem CID 101023191) has the molecular formula C57H95NaO26S and a molecular weight of 1251.42 g/mol. Its IUPAC name is sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate.

Molecular Properties

• Compound Name: sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate
• PubChem CID: 101023191
• Molecular Formula: C57H95NaO26S
• Molecular Weight: 1251.42 g/mol
• Exact Mass: 1250.57
• IUPAC Name: sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate
• SMILES: CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)C(O)(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@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](S(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[Na+]
• InChI: InChI=1S/C57H96O26S.Na/c1-21(2)17-28(58)18-22(3)31-11-12-32-30-20-35(34-19-29(84(71,72)73)13-15-56(34,10)33(30)14-16-55(31,32)9)79-52-45(68)49(57(69,70)27(8)78-52)83-54-48(82-51-43(66)40(63)37(60)24(5)75-51)44(67)46(26(7)77-54)80-53-47(41(64)38(61)25(6)76-53)81-50-42(65)39(62)36(59)23(4)74-50;/h14,21-32,34-54,58-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,27-,28?,29+,30+,31-,32+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-;/m1./s1
• InChIKey: RTCJRSVUVYMHDT-XJRLLZJUSA-M
• XLogP: -4.53
• TPSA: 412.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.42
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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 sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate?

The IUPAC name of sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate (CID 101023191) is sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate.

What is the SMILES notation for sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate?

The canonical SMILES for sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate is CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)C(O)(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@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](S(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[Na+].

What is the InChIKey of sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate?

The InChIKey is RTCJRSVUVYMHDT-XJRLLZJUSA-M. The full InChI is InChI=1S/C57H96O26S.Na/c1-21(2)17-28(58)18-22(3)31-11-12-32-30-20-35(34-19-29(84(71,72)73)13-15-56(34,10)33(30)14-16-55(31,32)9)79-52-45(68)49(57(69,70)27(8)78-52)83-54-48(82-51-43(66)40(63)37(60)24(5)75-51)44(67)46(26(7)77-54)80-53-47(41(64)38(61)25(6)76-53)81-50-42(65)39(62)36(59)23(4)74-50;/h14,21-32,34-54,58-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,27-,28?,29+,30+,31-,32+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-;/m1./s1.

What are the key properties of sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate?

sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate has a molecular weight of 1251.42 g/mol, XLogP of -4.53, 16 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S,5S,6S,8S,10S,13R,14S,17R)-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-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate is sourced from PubChem (CID 101023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).