methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate

C129H187FO19S — CID 158850237

IUPACmethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESC=C1C[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/C(=C(/C)SC)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C\F)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H50O5S.C32H45FO5.C32H46O5.C31H46O4/c1-20(40-9)21-17-30(4)24(31(5,19-35)27(21)37)10-11-32(6)25(30)16-23(36)26-22-18-29(2,3)12-14-34(22,28(38)39-8)15-13-33(26,32)7;1-27(2)10-12-32(26(37)38-7)13-11-31(6)24(20(32)16-27)21(35)14-23-28(3)15-19(17-33)25(36)29(4,18-34)22(28)8-9-30(23,31)5;1-19-16-28(4)22(29(5,18-33)25(19)35)9-10-30(6)23(28)15-21(34)24-20-17-27(2,3)11-13-32(20,26(36)37-8)14-12-31(24,30)7;1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h16,22,24,26,35H,10-15,17-19H2,1-9H3;14,17,20,22,24,34H,8-13,15-16,18H2,1-7H3;15,20,22,24,33H,1,9-14,16-18H2,2-8H3;17,19,21,24H,9-16,18H2,1-8H3/b21-20+;19-17+;;/t22-,24+,26-,30-,31+,32+,33+,34-;2*20-,22+,24-,28-,29+,30+,31+,32-;19-,21-,24-,28-,29+,30+,31-/m0000/s1
InChIKeyIZIXBCFPOZEDKL-ILEPILTKSA-N
MW2092.96 g/mol
LogP25.63
Rot. Bonds8

About methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 158850237) has the molecular formula C129H187FO19S and a molecular weight of 2092.96 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
PubChem CID158850237
Molecular FormulaC129H187FO19S
Molecular Weight2092.96 g/mol
Exact Mass2091.34
IUPAC Namemethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESC=C1C[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/C(=C(/C)SC)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C\F)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H50O5S.C32H45FO5.C32H46O5.C31H46O4/c1-20(40-9)21-17-30(4)24(31(5,19-35)27(21)37)10-11-32(6)25(30)16-23(36)26-22-18-29(2,3)12-14-34(22,28(38)39-8)15-13-33(26,32)7;1-27(2)10-12-32(26(37)38-7)13-11-31(6)24(20(32)16-27)21(35)14-23-28(3)15-19(17-33)25(36)29(4,18-34)22(28)8-9-30(23,31)5;1-19-16-28(4)22(29(5,18-33)25(19)35)9-10-30(6)23(28)15-21(34)24-20-17-27(2,3)11-13-32(20,26(36)37-8)14-12-31(24,30)7;1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h16,22,24,26,35H,10-15,17-19H2,1-9H3;14,17,20,22,24,34H,8-13,15-16,18H2,1-7H3;15,20,22,24,33H,1,9-14,16-18H2,2-8H3;17,19,21,24H,9-16,18H2,1-8H3/b21-20+;19-17+;;/t22-,24+,26-,30-,31+,32+,33+,34-;2*20-,22+,24-,28-,29+,30+,31+,32-;19-,21-,24-,28-,29+,30+,31-/m0000/s1
InChIKeyIZIXBCFPOZEDKL-ILEPILTKSA-N
XLogP25.63
TPSA302.45 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms150
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.96
LogP ≤ 525.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 158850237) is methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is C=C1C[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/C(=C(/C)SC)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C\F)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The InChIKey is IZIXBCFPOZEDKL-ILEPILTKSA-N. The full InChI is InChI=1S/C34H50O5S.C32H45FO5.C32H46O5.C31H46O4/c1-20(40-9)21-17-30(4)24(31(5,19-35)27(21)37)10-11-32(6)25(30)16-23(36)26-22-18-29(2,3)12-14-34(22,28(38)39-8)15-13-33(26,32)7;1-27(2)10-12-32(26(37)38-7)13-11-31(6)24(20(32)16-27)21(35)14-23-28(3)15-19(17-33)25(36)29(4,18-34)22(28)8-9-30(23,31)5;1-19-16-28(4)22(29(5,18-33)25(19)35)9-10-30(6)23(28)15-21(34)24-20-17-27(2,3)11-13-32(20,26(36)37-8)14-12-31(24,30)7;1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h16,22,24,26,35H,10-15,17-19H2,1-9H3;14,17,20,22,24,34H,8-13,15-16,18H2,1-7H3;15,20,22,24,33H,1,9-14,16-18H2,2-8H3;17,19,21,24H,9-16,18H2,1-8H3/b21-20+;19-17+;;/t22-,24+,26-,30-,31+,32+,33+,34-;2*20-,22+,24-,28-,29+,30+,31+,32-;19-,21-,24-,28-,29+,30+,31-/m0000/s1.
What are the key properties of methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 2092.96 g/mol, XLogP of 25.63, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(fluoromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-methylidene-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(1-methylsulfanylethylidene)-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 158850237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).