trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

C30H43Na3O15S3 — CID 23428001

About trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate (PubChem CID 23428001) has the molecular formula C30H43Na3O15S3 and a molecular weight of 808.83 g/mol. Its IUPAC name is trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate.

Molecular Properties

• Compound Name: trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
• PubChem CID: 23428001
• Molecular Formula: C30H43Na3O15S3
• Molecular Weight: 808.83 g/mol
• Exact Mass: 808.15
• IUPAC Name: trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
• SMILES: CC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C1=CCOC1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H46O15S3.3Na/c1-16(18-10-13-42-27(18)32)6-7-17(2)19-8-11-30(5)21-14-22(43-46(33,34)35)24-25(31)26(45-48(39,40)41)23(44-47(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4;;;/h9-10,16-17,19,21-26,31H,6-8,11-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3/t16?,17-,19-,21-,22+,23+,24+,25-,26-,28-,29-,30+;;;/m1.../s1
• InChIKey: SQQNDVKCJWYAJO-SIQUDBPUSA-K
• XLogP: -6.77
• TPSA: 245.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.83
LogP ≤ 5	-6.77
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The IUPAC name of trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate (CID 23428001) is trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate.

What is the SMILES notation for trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The canonical SMILES for trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate is CC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C1=CCOC1=O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The InChIKey is SQQNDVKCJWYAJO-SIQUDBPUSA-K. The full InChI is InChI=1S/C30H46O15S3.3Na/c1-16(18-10-13-42-27(18)32)6-7-17(2)19-8-11-30(5)21-14-22(43-46(33,34)35)24-25(31)26(45-48(39,40)41)23(44-47(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4;;;/h9-10,16-17,19,21-26,31H,6-8,11-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3/t16?,17-,19-,21-,22+,23+,24+,25-,26-,28-,29-,30+;;;/m1.../s1.

What are the key properties of trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate has a molecular weight of 808.83 g/mol, XLogP of -6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-5-(5-oxo-2H-furan-4-yl)hexan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate is sourced from PubChem (CID 23428001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).