(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid

C44H56O6 — CID 162719218

IUPAC(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O
InChIInChI=1S/C44H56O6/c1-39-22-23-40(2,38(48)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(49-7)44(6,37(46)47)33(41)18-21-43(36,5)42(30,4)25-24-39/h8-17,26,31,33-36H,18-25,27H2,1-7H3,(H,46,47)/t31-,33+,34-,36+,39+,40-,41-,42+,43+,44-/m0/s1
InChIKeyDGOHIBLJACORFH-GPSUWATKSA-N
MW680.93 g/mol
LogP9.38
Rot. Bonds6

About (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid

(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid (PubChem CID 162719218) has the molecular formula C44H56O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
PubChem CID162719218
Molecular FormulaC44H56O6
Molecular Weight680.93 g/mol
Exact Mass680.41
IUPAC Name(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O
InChIInChI=1S/C44H56O6/c1-39-22-23-40(2,38(48)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(49-7)44(6,37(46)47)33(41)18-21-43(36,5)42(30,4)25-24-39/h8-17,26,31,33-36H,18-25,27H2,1-7H3,(H,46,47)/t31-,33+,34-,36+,39+,40-,41-,42+,43+,44-/m0/s1
InChIKeyDGOHIBLJACORFH-GPSUWATKSA-N
XLogP9.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid with MolForge

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Related Compounds

benzhydryl (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71669727
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 71677384
(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid
CID 164975143
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159069
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-methoxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-methoxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;4-(bromomethyl)-5-propan-2-yl-1,3-dioxol-2-one;dichloromethane;methane;2,2,2-trifluoroacetaldehyde
CID 165099541
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2R)-2-methoxypropanoyl]oxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725264
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163030196
2-O-benzhydryl 9-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2-methoxyacetyl)oxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725298
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 170452223
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[(1-methylcyclopropanecarbonyl)amino]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725349
propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142168518
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 44568442

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid?
The IUPAC name of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid (CID 162719218) is (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid.
What is the SMILES notation for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid?
The canonical SMILES for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O.
What is the InChIKey of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid?
The InChIKey is DGOHIBLJACORFH-GPSUWATKSA-N. The full InChI is InChI=1S/C44H56O6/c1-39-22-23-40(2,38(48)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(49-7)44(6,37(46)47)33(41)18-21-43(36,5)42(30,4)25-24-39/h8-17,26,31,33-36H,18-25,27H2,1-7H3,(H,46,47)/t31-,33+,34-,36+,39+,40-,41-,42+,43+,44-/m0/s1.
What are the key properties of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid?
(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid has a molecular weight of 680.93 g/mol, XLogP of 9.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 162719218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).