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

C52H63NO10 — CID 164725340

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-[(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

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 (PubChem CID 164725340) has the molecular formula C52H63NO10 and a molecular weight of 862.07 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-[(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164725340
• Molecular Formula: C52H63NO10
• Molecular Weight: 862.07 g/mol
• Exact Mass: 861.45
• IUPAC Name: 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
• SMILES: Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](N2C[C@@H](C)OC2=O)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
• InChI: InChI=1S/C52H63NO10/c1-31-29-53(45(57)60-31)40-20-21-49(5)39(52(40,8)44(56)59-30-38-32(2)61-46(58)62-38)19-22-51(7)42(49)37(54)27-35-36-28-48(4,24-23-47(36,3)25-26-50(35,51)6)43(55)63-41(33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,27,31,36,39-42H,19-26,28-30H2,1-8H3/t31-,36+,39-,40+,42-,47-,48+,49+,50-,51-,52+/m1/s1
• InChIKey: AXEGXYKUSYHNKW-HXFZXMAJSA-N
• XLogP: 10.09
• TPSA: 142.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.07
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-[(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?

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-[(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) 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-[(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.

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-[(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?

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-[(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 is Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](N2C[C@@H](C)OC2=O)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-[(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?

The InChIKey is AXEGXYKUSYHNKW-HXFZXMAJSA-N. The full InChI is InChI=1S/C52H63NO10/c1-31-29-53(45(57)60-31)40-20-21-49(5)39(52(40,8)44(56)59-30-38-32(2)61-46(58)62-38)19-22-51(7)42(49)37(54)27-35-36-28-48(4,24-23-47(36,3)25-26-50(35,51)6)43(55)63-41(33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,27,31,36,39-42H,19-26,28-30H2,1-8H3/t31-,36+,39-,40+,42-,47-,48+,49+,50-,51-,52+/m1/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-[(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?

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 has a molecular weight of 862.07 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(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 is sourced from PubChem (CID 164725340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).