[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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

C36H54O9S2 — CID 162991853

IUPAC[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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)O[C@H]3CC[C@@](C)([C@H]4CC[C@@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c6C[C@H]54)[C@@]3(C)CC[C@H]12
InChIInChI=1S/C36H54O9S2/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t23-,24+,27-,28-,29+,32+,33+,34+,35+,36+/m1/s1
InChIKeyKBJNRFNNBMDFFK-DSNPCGLBSA-N
MW694.95 g/mol
LogP7.88
Rot. Bonds5

About [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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

[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 162991853) has the molecular formula C36H54O9S2 and a molecular weight of 694.95 g/mol. Its IUPAC name is [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 Name[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 CID162991853
Molecular FormulaC36H54O9S2
Molecular Weight694.95 g/mol
Exact Mass694.32
IUPAC Name[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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)O[C@H]3CC[C@@](C)([C@H]4CC[C@@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c6C[C@H]54)[C@@]3(C)CC[C@H]12
InChIInChI=1S/C36H54O9S2/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t23-,24+,27-,28-,29+,32+,33+,34+,35+,36+/m1/s1
InChIKeyKBJNRFNNBMDFFK-DSNPCGLBSA-N
XLogP7.88
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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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Launch Full Analysis

Related Compounds

[(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] hydrogen sulfate
CID 23427486
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
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
2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid
CID 135164038
[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate
CID 163163827
1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
CID 59707436
[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate
CID 59950544
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
dimethyl (4R,4aR,6aS,11aR,11bR)-10-acetyloxy-4,6a,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-4,7-dicarboxylate
CID 71814738
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 23725943
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] phosphono hydrogen phosphate
CID 59624191

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 162991853) is [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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)O[C@H]3CC[C@@](C)([C@H]4CC[C@@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c6C[C@H]54)[C@@]3(C)CC[C@H]12.
What is the InChIKey of [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 KBJNRFNNBMDFFK-DSNPCGLBSA-N. The full InChI is InChI=1S/C36H54O9S2/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t23-,24+,27-,28-,29+,32+,33+,34+,35+,36+/m1/s1.
What are the key properties of [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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?
[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 694.95 g/mol, XLogP of 7.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-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 162991853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).