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

C31H49Na3O13S3 — CID 102395291

About trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-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 102395291) has the molecular formula C31H49Na3O13S3 and a molecular weight of 794.89 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,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-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: 102395291
• Molecular Formula: C31H49Na3O13S3
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.20
• IUPAC Name: trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
• SMILES: C=C(C)[C@@H](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)C(C)C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H52O13S3.3Na/c1-17(2)20(18(3)4)10-9-19(5)21-11-13-31(8)23-15-24(42-45(33,34)35)26-27(32)28(44-47(39,40)41)25(43-46(36,37)38)16-29(26,6)22(23)12-14-30(21,31)7;;;/h12,18-21,23-28,32H,1,9-11,13-16H2,2-8H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3/t19-,20-,21-,23-,24+,25+,26+,27-,28-,29-,30-,31+;;;/m1.../s1
• InChIKey: RMIRLHGEBPUAMB-MSWFMWJCSA-K
• XLogP: -5.04
• TPSA: 219.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate (CID 102395291) is trisodium;[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate is C=C(C)[C@@H](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)C(C)C.[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,5S)-6-methyl-5-propan-2-ylhept-6-en-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 RMIRLHGEBPUAMB-MSWFMWJCSA-K. The full InChI is InChI=1S/C31H52O13S3.3Na/c1-17(2)20(18(3)4)10-9-19(5)21-11-13-31(8)23-15-24(42-45(33,34)35)26-27(32)28(44-47(39,40)41)25(43-46(36,37)38)16-29(26,6)22(23)12-14-30(21,31)7;;;/h12,18-21,23-28,32H,1,9-11,13-16H2,2-8H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3/t19-,20-,21-,23-,24+,25+,26+,27-,28-,29-,30-,31+;;;/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,5S)-6-methyl-5-propan-2-ylhept-6-en-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,5S)-6-methyl-5-propan-2-ylhept-6-en-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 794.89 g/mol, XLogP of -5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 13 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,5S)-6-methyl-5-propan-2-ylhept-6-en-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 102395291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).