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

C49H60O8 — CID 170452223

IUPAC2-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
SMILESCc1oc(=O)oc1COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C49H60O8/c1-30-19-21-46(5)38(49(30,8)42(52)54-29-37-31(2)55-43(53)56-37)20-22-48(7)40(46)36(50)27-34-35-28-45(4,24-23-44(35,3)25-26-47(34,48)6)41(51)57-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,27,30,35,38-40H,19-26,28-29H2,1-8H3/t30-,35-,38+,40+,44+,45-,46-,47+,48+,49+/m0/s1
InChIKeyQRYJQKPEBYIBKU-OMPKEYRDSA-N
MW777.01 g/mol
LogP10.51
Rot. Bonds7

About 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

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 (PubChem CID 170452223) has the molecular formula C49H60O8 and a molecular weight of 777.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170452223
Molecular FormulaC49H60O8
Molecular Weight777.01 g/mol
Exact Mass776.43
IUPAC Name2-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
SMILESCc1oc(=O)oc1COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C49H60O8/c1-30-19-21-46(5)38(49(30,8)42(52)54-29-37-31(2)55-43(53)56-37)20-22-48(7)40(46)36(50)27-34-35-28-45(4,24-23-44(35,3)25-26-47(34,48)6)41(51)57-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,27,30,35,38-40H,19-26,28-29H2,1-8H3/t30-,35-,38+,40+,44+,45-,46-,47+,48+,49+/m0/s1
InChIKeyQRYJQKPEBYIBKU-OMPKEYRDSA-N
XLogP10.51
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(5R)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725340
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-13-oxo-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164725323
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
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
(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-methoxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 154678112
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,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[(1-methylcyclopropanecarbonyl)amino]-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155056918
2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-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-2,10-dicarboxylate
CID 164725382
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;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-amino-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;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-[(3-methoxy-3-oxopropanoyl)amino]-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;dichloromethane;3-methoxy-3-oxopropanoic acid;2,2,2-trifluoroacetaldehyde
CID 164952005
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-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-10-(5-methylpyrazol-1-yl)-13-oxo-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-hydrazinyl-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;(E)-4-(dimethylamino)but-3-en-2-one
CID 164980450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(=O)oc1COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is QRYJQKPEBYIBKU-OMPKEYRDSA-N. The full InChI is InChI=1S/C49H60O8/c1-30-19-21-46(5)38(49(30,8)42(52)54-29-37-31(2)55-43(53)56-37)20-22-48(7)40(46)36(50)27-34-35-28-45(4,24-23-44(35,3)25-26-47(34,48)6)41(51)57-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,27,30,35,38-40H,19-26,28-29H2,1-8H3/t30-,35-,38+,40+,44+,45-,46-,47+,48+,49+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 777.01 g/mol, XLogP of 10.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170452223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).