[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate

C36H45F3O6S — CID 129067433

IUPAC[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)CC(F)(F)F)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45F3O6S/c1-20-29-23(15-24(44-21(2)41)30(20)45-22(3)42)33(6)12-14-35(8)27-17-31(4,19-40)9-10-32(27,5)11-13-34(35,7)26(33)16-25(29)46-28(43)18-36(37,38)39/h15-16,19,25,27H,9-14,17-18H2,1-8H3/t25?,27-,31-,32-,33+,34-,35+/m1/s1
InChIKeyRDSNTIKTPNVKHJ-XQAISXTASA-N
MW662.81 g/mol
LogP8.91
Rot. Bonds5

About [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate

[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate (PubChem CID 129067433) has the molecular formula C36H45F3O6S and a molecular weight of 662.81 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate.

Molecular Properties

Compound Name[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
PubChem CID129067433
Molecular FormulaC36H45F3O6S
Molecular Weight662.81 g/mol
Exact Mass662.29
IUPAC Name[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)CC(F)(F)F)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45F3O6S/c1-20-29-23(15-24(44-21(2)41)30(20)45-22(3)42)33(6)12-14-35(8)27-17-31(4,19-40)9-10-32(27,5)11-13-34(35,7)26(33)16-25(29)46-28(43)18-36(37,38)39/h15-16,19,25,27H,9-14,17-18H2,1-8H3/t25?,27-,31-,32-,33+,34-,35+/m1/s1
InChIKeyRDSNTIKTPNVKHJ-XQAISXTASA-N
XLogP8.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-5-(2-methylpropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067379
[(6aS,6bS,8aS,11R,12aR,14aR)-5-acetylsulfanyl-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-prop-1-en-2-yloxy-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] acetate
CID 146609914
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-[(dimethylamino)methyl]-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067339
[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate
CID 145301036
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067594
prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 162644284
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
CID 59546534
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dimethoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 155561647
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol
CID 159871387
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate (CID 129067433) is [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate.
What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate is CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)CC(F)(F)F)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The InChIKey is RDSNTIKTPNVKHJ-XQAISXTASA-N. The full InChI is InChI=1S/C36H45F3O6S/c1-20-29-23(15-24(44-21(2)41)30(20)45-22(3)42)33(6)12-14-35(8)27-17-31(4,19-40)9-10-32(27,5)11-13-34(35,7)26(33)16-25(29)46-28(43)18-36(37,38)39/h15-16,19,25,27H,9-14,17-18H2,1-8H3/t25?,27-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate has a molecular weight of 662.81 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate is sourced from PubChem (CID 129067433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).