disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate

C36H54Na2O10S2 — CID 23427284

About disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate

disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate (PubChem CID 23427284) has the molecular formula C36H54Na2O10S2 and a molecular weight of 756.93 g/mol. Its IUPAC name is disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate.

Molecular Properties

• Compound Name: disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate
• PubChem CID: 23427284
• Molecular Formula: C36H54Na2O10S2
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.30
• IUPAC Name: disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate
• SMILES: CC1=C(Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1.[Na+].[Na+]
• InChI: InChI=1S/C36H56O10S2.2Na/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43;;/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t25-,30-,31+,33+,34+,35+,36-;;/m1../s1
• InChIKey: PPCVRDXPHLAPTA-OXKRVXNYSA-L
• XLogP: 1.13
• TPSA: 162.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate?

The IUPAC name of disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate (CID 23427284) is disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate.

What is the SMILES notation for disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate?

The canonical SMILES for disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate is CC1=C(Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1.[Na+].[Na+].

What is the InChIKey of disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate?

The InChIKey is PPCVRDXPHLAPTA-OXKRVXNYSA-L. The full InChI is InChI=1S/C36H56O10S2.2Na/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43;;/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t25-,30-,31+,33+,34+,35+,36-;;/m1../s1.

What are the key properties of disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate?

disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate has a molecular weight of 756.93 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfonatooxyphenyl] sulfate is sourced from PubChem (CID 23427284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).