methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C37H55NO8 — CID 162418177

About methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 162418177) has the molecular formula C37H55NO8 and a molecular weight of 641.85 g/mol. Its IUPAC name is methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162418177
• Molecular Formula: C37H55NO8
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.39
• IUPAC Name: methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)/C(=N/OC(C)=O)[C@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C37H55NO8/c1-22(39)44-21-34(7)28-13-14-36(9)29(33(28,6)20-27(45-23(2)40)30(34)38-46-24(3)41)12-11-25-26-19-32(4,5)15-17-37(26,31(42)43-10)18-16-35(25,36)8/h11,26-29H,12-21H2,1-10H3/b38-30-/t26?,27-,28?,29?,33+,34-,35-,36-,37+/m1/s1
• InChIKey: HBXQHWMPPMMATF-MGRZIXDESA-N
• XLogP: 6.97
• TPSA: 117.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 162418177) is methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)/C(=N/OC(C)=O)[C@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is HBXQHWMPPMMATF-MGRZIXDESA-N. The full InChI is InChI=1S/C37H55NO8/c1-22(39)44-21-34(7)28-13-14-36(9)29(33(28,6)20-27(45-23(2)40)30(34)38-46-24(3)41)12-11-25-26-19-32(4,5)15-17-37(26,31(42)43-10)18-16-35(25,36)8/h11,26-29H,12-21H2,1-10H3/b38-30-/t26?,27-,28?,29?,33+,34-,35-,36-,37+/m1/s1.

What are the key properties of methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 641.85 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162418177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).