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

C53H65NO9 — CID 164725349

IUPAC2-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
SMILESCc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](NC(=O)C2(C)CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C53H65NO9/c1-32-38(62-46(59)61-32)31-60-45(58)53(8)39-19-22-52(7)42(50(39,5)21-20-40(53)54-43(56)48(3)24-25-48)37(55)29-35-36-30-49(4,26-23-47(36,2)27-28-51(35,52)6)44(57)63-41(33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,29,36,39-42H,19-28,30-31H2,1-8H3,(H,54,56)/t36-,39+,40-,42+,47+,49-,50-,51+,52+,53-/m0/s1
InChIKeyCTBGBIALILHUJV-SUVXZBTGSA-N
MW860.10 g/mol
LogP10.16
Rot. Bonds9

About 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

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 (PubChem CID 164725349) has the molecular formula C53H65NO9 and a molecular weight of 860.10 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,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.

Molecular Properties

Compound Name2-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
PubChem CID164725349
Molecular FormulaC53H65NO9
Molecular Weight860.10 g/mol
Exact Mass859.47
IUPAC Name2-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
SMILESCc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](NC(=O)C2(C)CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C53H65NO9/c1-32-38(62-46(59)61-32)31-60-45(58)53(8)39-19-22-52(7)42(50(39,5)21-20-40(53)54-43(56)48(3)24-25-48)37(55)29-35-36-30-49(4,26-23-47(36,2)27-28-51(35,52)6)44(57)63-41(33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,29,36,39-42H,19-28,30-31H2,1-8H3,(H,54,56)/t36-,39+,40-,42+,47+,49-,50-,51+,52+,53-/m0/s1
InChIKeyCTBGBIALILHUJV-SUVXZBTGSA-N
XLogP10.16
TPSA142.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.10
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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,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
(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-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
(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
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
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)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-[(4-methoxy-4-oxobutanoyl)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;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 164986460
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
(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
(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
(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]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162719248
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

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,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?
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,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) is 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.
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,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?
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,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 is Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](NC(=O)C2(C)CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.
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,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?
The InChIKey is CTBGBIALILHUJV-SUVXZBTGSA-N. The full InChI is InChI=1S/C53H65NO9/c1-32-38(62-46(59)61-32)31-60-45(58)53(8)39-19-22-52(7)42(50(39,5)21-20-40(53)54-43(56)48(3)24-25-48)37(55)29-35-36-30-49(4,26-23-47(36,2)27-28-51(35,52)6)44(57)63-41(33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,29,36,39-42H,19-28,30-31H2,1-8H3,(H,54,56)/t36-,39+,40-,42+,47+,49-,50-,51+,52+,53-/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,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?
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 has a molecular weight of 860.10 g/mol, XLogP of 10.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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,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 is sourced from PubChem (CID 164725349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).