tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate

C54H84Na4O15S4 — CID 101487644

About tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate

tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate (PubChem CID 101487644) has the molecular formula C54H84Na4O15S4 and a molecular weight of 1193.48 g/mol. Its IUPAC name is tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate
• PubChem CID: 101487644
• Molecular Formula: C54H84Na4O15S4
• Molecular Weight: 1193.48 g/mol
• Exact Mass: 1192.43
• IUPAC Name: tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate
• SMILES: C[C@H](/C=C/C1C2CC([C@@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](S(=O)(=O)[O-])C6C[C@@H](O)[C@@H](S(=O)(=O)[O-])C[C@]6(C)[C@H]5CC[C@]34C)OC2(C)CC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](S(=O)(=O)[O-])C4C[C@@H](O)[C@@H](S(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C54H88O15S4.4Na/c1-28(32-12-14-34-30-20-45(70(57,58)59)40-22-42(55)47(72(63,64)65)25-52(40,7)36(30)16-18-50(32,34)5)10-11-38-39-24-44(69-54(39,9)27-49(38,3)4)29(2)33-13-15-35-31-21-46(71(60,61)62)41-23-43(56)48(73(66,67)68)26-53(41,8)37(31)17-19-51(33,35)6;;;;/h10-11,28-48,55-56H,12-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38?,39?,40?,41?,42-,43-,44?,45+,46+,47+,48+,50-,51-,52-,53-,54?;;;;/m1..../s1
• InChIKey: TWXCQMTZHGIIOV-XTYZGVCTSA-J
• XLogP: -4.82
• TPSA: 278.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.48
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate?

The IUPAC name of tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate (CID 101487644) is tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate.

What is the SMILES notation for tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate?

The canonical SMILES for tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate is C[C@H](/C=C/C1C2CC([C@@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](S(=O)(=O)[O-])C6C[C@@H](O)[C@@H](S(=O)(=O)[O-])C[C@]6(C)[C@H]5CC[C@]34C)OC2(C)CC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](S(=O)(=O)[O-])C4C[C@@H](O)[C@@H](S(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate?

The InChIKey is TWXCQMTZHGIIOV-XTYZGVCTSA-J. The full InChI is InChI=1S/C54H88O15S4.4Na/c1-28(32-12-14-34-30-20-45(70(57,58)59)40-22-42(55)47(72(63,64)65)25-52(40,7)36(30)16-18-50(32,34)5)10-11-38-39-24-44(69-54(39,9)27-49(38,3)4)29(2)33-13-15-35-31-21-46(71(60,61)62)41-23-43(56)48(73(66,67)68)26-53(41,8)37(31)17-19-51(33,35)6;;;;/h10-11,28-48,55-56H,12-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38?,39?,40?,41?,42-,43-,44?,45+,46+,47+,48+,50-,51-,52-,53-,54?;;;;/m1..../s1.

What are the key properties of tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate?

tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate has a molecular weight of 1193.48 g/mol, XLogP of -4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2S,3R,6S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-4-[2-[(1S)-1-[(2S,3R,6S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfonato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-4-yl]but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-disulfonate is sourced from PubChem (CID 101487644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).