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

C36H54Na2O9S2+2 — CID 21145915

IUPACdisodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
SMILESCC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC5CC[C@]6(C)c7c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c7CC6[C@]5(C)C4)[C@]3(C)CCC12.[Na+].[Na+]
InChIInChI=1S/C36H54O9S2.2Na/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42;;/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-;;/m0../s1
InChIKeyYKXROYMXBYBSOV-YJGHBBPXSA-N
MW740.93 g/mol
LogP1.88
Rot. Bonds5

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

disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate (PubChem CID 21145915) has the molecular formula C36H54Na2O9S2+2 and a molecular weight of 740.93 g/mol. Its IUPAC name is disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate.

Molecular Properties

Compound Namedisodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
PubChem CID21145915
Molecular FormulaC36H54Na2O9S2+2
Molecular Weight740.93 g/mol
Exact Mass740.30
IUPAC Namedisodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
SMILESCC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC5CC[C@]6(C)c7c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c7CC6[C@]5(C)C4)[C@]3(C)CCC12.[Na+].[Na+]
InChIInChI=1S/C36H54O9S2.2Na/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42;;/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-;;/m0../s1
InChIKeyYKXROYMXBYBSOV-YJGHBBPXSA-N
XLogP1.88
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.93
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate?
The IUPAC name of disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate (CID 21145915) is disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate.
What is the SMILES notation for disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate?
The canonical SMILES for disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate is CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC5CC[C@]6(C)c7c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c7CC6[C@]5(C)C4)[C@]3(C)CCC12.[Na+].[Na+].
What is the InChIKey of disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate?
The InChIKey is YKXROYMXBYBSOV-YJGHBBPXSA-N. The full InChI is InChI=1S/C36H54O9S2.2Na/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42;;/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-;;/m0../s1.
What are the key properties of disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate?
disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate has a molecular weight of 740.93 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate is sourced from PubChem (CID 21145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).