methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C105H147F3O23S3 — CID 160543781

About methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 160543781) has the molecular formula C105H147F3O23S3 and a molecular weight of 1930.50 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• PubChem CID: 160543781
• Molecular Formula: C105H147F3O23S3
• Molecular Weight: 1930.50 g/mol
• Exact Mass: 1928.94
• IUPAC Name: methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• SMILES: CCCCS(=O)(=O)/C=C1\C(=O)[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)C1=O.CCCCS/C=C1\C(=O)[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)C1=O.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C(=O)/C(=C\OS(=O)(=O)C(F)(F)F)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C36H52O8S.C36H52O6S.C33H43F3O9S/c1-9-10-17-45(42,43)20-22-28(39)32(4,21-37)25-11-12-33(5)26(35(25,7)29(22)40)18-24(38)27-23-19-31(2,3)13-15-36(23,30(41)44-8)16-14-34(27,33)6;1-9-10-17-43-20-22-28(39)32(4,21-37)25-11-12-33(5)26(35(25,7)29(22)40)18-24(38)27-23-19-31(2,3)13-15-36(23,30(41)42-8)16-14-34(27,33)6;1-27(2)10-12-32(26(41)44-7)13-11-30(5)23(19(32)15-27)20(38)14-22-29(30,4)9-8-21-28(3,17-37)24(39)18(25(40)31(21,22)6)16-45-46(42,43)33(34,35)36/h18,20,23,25,27,37H,9-17,19,21H2,1-8H3;18,20,23,25,27,37H,9-17,19,21H2,1-8H3;14,16,19,21,23,37H,8-13,15,17H2,1-7H3/b2*22-20-;18-16-/t2*23-,25-,27-,32+,33+,34+,35-,36-;19-,21-,23-,28+,29+,30+,31-,32-/m000/s1
• InChIKey: QXDMASDWSPLAJI-YCVPGCOQSA-N
• XLogP: 17.68
• TPSA: 370.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.50
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 160543781) is methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is CCCCS(=O)(=O)/C=C1\C(=O)[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)C1=O.CCCCS/C=C1\C(=O)[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)C1=O.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C(=O)/C(=C\OS(=O)(=O)C(F)(F)F)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The InChIKey is QXDMASDWSPLAJI-YCVPGCOQSA-N. The full InChI is InChI=1S/C36H52O8S.C36H52O6S.C33H43F3O9S/c1-9-10-17-45(42,43)20-22-28(39)32(4,21-37)25-11-12-33(5)26(35(25,7)29(22)40)18-24(38)27-23-19-31(2,3)13-15-36(23,30(41)44-8)16-14-34(27,33)6;1-9-10-17-43-20-22-28(39)32(4,21-37)25-11-12-33(5)26(35(25,7)29(22)40)18-24(38)27-23-19-31(2,3)13-15-36(23,30(41)42-8)16-14-34(27,33)6;1-27(2)10-12-32(26(41)44-7)13-11-30(5)23(19(32)15-27)20(38)14-22-29(30,4)9-8-21-28(3,17-37)24(39)18(25(40)31(21,22)6)16-45-46(42,43)33(34,35)36/h18,20,23,25,27,37H,9-17,19,21H2,1-8H3;18,20,23,25,27,37H,9-17,19,21H2,1-8H3;14,16,19,21,23,37H,8-13,15,17H2,1-7H3/b2*22-20-;18-16-/t2*23-,25-,27-,32+,33+,34+,35-,36-;19-,21-,23-,28+,29+,30+,31-,32-/m000/s1.

What are the key properties of methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 1930.50 g/mol, XLogP of 17.68, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 160543781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).