[(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

C36H54O6S — CID 23427486

IUPAC[(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
SMILESCC1(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
InChIInChI=1S/C36H54O6S/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)/t23?,24?,27?,28?,29?,32-,33+,34-,35-,36+/m1/s1
InChIKeySBSIVJLISKXNGA-IYVAYJQYSA-N
MW614.89 g/mol
LogP8.40
Rot. Bonds3

About [(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

[(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 (PubChem CID 23427486) has the molecular formula C36H54O6S and a molecular weight of 614.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23427486
Molecular FormulaC36H54O6S
Molecular Weight614.89 g/mol
Exact Mass614.36
IUPAC Name[(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
SMILESCC1(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
InChIInChI=1S/C36H54O6S/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)/t23?,24?,27?,28?,29?,32-,33+,34-,35-,36+/m1/s1
InChIKeySBSIVJLISKXNGA-IYVAYJQYSA-N
XLogP8.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
(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-[(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
(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(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;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 160698300
5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
CID 586080
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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.
What is the InChIKey of [(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?
The InChIKey is SBSIVJLISKXNGA-IYVAYJQYSA-N. The full InChI is InChI=1S/C36H54O6S/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)/t23?,24?,27?,28?,29?,32-,33+,34-,35-,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 614.89 g/mol, XLogP of 8.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23427486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).