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

C44H58O3 — CID 71669727

IUPACbenzhydryl (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
SMILESC[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C44H58O3/c1-29-19-21-42(6)35(39(29,2)3)20-22-44(8)37(42)34(45)27-32-33-28-41(5,24-23-40(33,4)25-26-43(32,44)7)38(46)47-36(30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-18,27,29,33,35-37H,19-26,28H2,1-8H3/t29-,33-,35-,37+,40+,41-,42-,43+,44+/m0/s1
InChIKeyRLWJHGJKKWGXHT-QAFYDCKPSA-N
MW634.95 g/mol
LogP10.94
Rot. Bonds4

About 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

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 (PubChem CID 71669727) has the molecular formula C44H58O3 and a molecular weight of 634.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (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
PubChem CID71669727
Molecular FormulaC44H58O3
Molecular Weight634.95 g/mol
Exact Mass634.44
IUPAC Namebenzhydryl (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
SMILESC[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C44H58O3/c1-29-19-21-42(6)35(39(29,2)3)20-22-44(8)37(42)34(45)27-32-33-28-41(5,24-23-40(33,4)25-26-43(32,44)7)38(46)47-36(30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-18,27,29,33,35-37H,19-26,28H2,1-8H3/t29-,33-,35-,37+,40+,41-,42-,43+,44+/m0/s1
InChIKeyRLWJHGJKKWGXHT-QAFYDCKPSA-N
XLogP10.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 57182521
(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
methyl (2S,4aS,6bR,12aS,14bR)-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 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-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 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-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 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-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 11908326
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of 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?
The InChIKey is RLWJHGJKKWGXHT-QAFYDCKPSA-N. The full InChI is InChI=1S/C44H58O3/c1-29-19-21-42(6)35(39(29,2)3)20-22-44(8)37(42)34(45)27-32-33-28-41(5,24-23-40(33,4)25-26-43(32,44)7)38(46)47-36(30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-18,27,29,33,35-37H,19-26,28H2,1-8H3/t29-,33-,35-,37+,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.95 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71669727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).