sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate

C36H53NaO6S — CID 23427485

About sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate

sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate (PubChem CID 23427485) has the molecular formula C36H53NaO6S and a molecular weight of 636.87 g/mol. Its IUPAC name is sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate
• PubChem CID: 23427485
• Molecular Formula: C36H53NaO6S
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.35
• IUPAC Name: sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate
• SMILES: CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(O)c6CC54)[C@]3(C)CCC12.[Na+]
• InChI: InChI=1S/C36H54O6S.Na/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(41-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(30(22)33)42-43(38,39)40;/h9-10,23-24,27-29,37H,8,11-21H2,1-7H3,(H,38,39,40);/q;+1/p-1/t23?,24?,27?,28?,29?,32-,33+,34-,35-,36+;/m1./s1
• InChIKey: PCBSAWPJRVFEMG-ZCAYVXDSSA-M
• XLogP: 5.06
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate?

The IUPAC name of sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate (CID 23427485) is sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate.

What is the SMILES notation for sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate?

The canonical SMILES for sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate is CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(O)c6CC54)[C@]3(C)CCC12.[Na+].

What is the InChIKey of sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate?

The InChIKey is PCBSAWPJRVFEMG-ZCAYVXDSSA-M. The full InChI is InChI=1S/C36H54O6S.Na/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(41-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(30(22)33)42-43(38,39)40;/h9-10,23-24,27-29,37H,8,11-21H2,1-7H3,(H,38,39,40);/q;+1/p-1/t23?,24?,27?,28?,29?,32-,33+,34-,35-,36+;/m1./s1.

What are the key properties of sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate?

sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate has a molecular weight of 636.87 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate is sourced from PubChem (CID 23427485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).