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

C51H65NO9 — CID 164725323

IUPACbenzhydryl (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
SMILESCCCO[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)NC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C51H65NO9/c1-9-28-57-40-21-22-48(5)39(51(40,8)52-44(55)58-31-38-32(2)59-45(56)60-38)20-23-50(7)42(48)37(53)29-35-36-30-47(4,25-24-46(36,3)26-27-49(35,50)6)43(54)61-41(33-16-12-10-13-17-33)34-18-14-11-15-19-34/h10-19,29,36,39-42H,9,20-28,30-31H2,1-8H3,(H,52,55)/t36-,39+,40-,42+,46+,47-,48-,49+,50+,51-/m0/s1
InChIKeyXFKHUBNBEFVGKA-ITTWZIHVSA-N
MW836.08 g/mol
LogP10.61
Rot. Bonds10

About 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

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 (PubChem CID 164725323) has the molecular formula C51H65NO9 and a molecular weight of 836.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (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
PubChem CID164725323
Molecular FormulaC51H65NO9
Molecular Weight836.08 g/mol
Exact Mass835.47
IUPAC Namebenzhydryl (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
SMILESCCCO[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)NC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C51H65NO9/c1-9-28-57-40-21-22-48(5)39(51(40,8)52-44(55)58-31-38-32(2)59-45(56)60-38)20-23-50(7)42(48)37(53)29-35-36-30-47(4,25-24-46(36,3)26-27-49(35,50)6)43(54)61-41(33-16-12-10-13-17-33)34-18-14-11-15-19-34/h10-19,29,36,39-42H,9,20-28,30-31H2,1-8H3,(H,52,55)/t36-,39+,40-,42+,46+,47-,48-,49+,50+,51-/m0/s1
InChIKeyXFKHUBNBEFVGKA-ITTWZIHVSA-N
XLogP10.61
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155047213
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)-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-[(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)-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-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one
CID 165079967
(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155057101
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)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid
CID 162719212
(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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCO[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)NC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of 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?
The InChIKey is XFKHUBNBEFVGKA-ITTWZIHVSA-N. The full InChI is InChI=1S/C51H65NO9/c1-9-28-57-40-21-22-48(5)39(51(40,8)52-44(55)58-31-38-32(2)59-45(56)60-38)20-23-50(7)42(48)37(53)29-35-36-30-47(4,25-24-46(36,3)26-27-49(35,50)6)43(54)61-41(33-16-12-10-13-17-33)34-18-14-11-15-19-34/h10-19,29,36,39-42H,9,20-28,30-31H2,1-8H3,(H,52,55)/t36-,39+,40-,42+,46+,47-,48-,49+,50+,51-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 836.08 g/mol, XLogP of 10.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164725323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).