methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

C33H48O4 — CID 146223432

About methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (PubChem CID 146223432) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
• PubChem CID: 146223432
• Molecular Formula: C33H48O4
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.36
• IUPAC Name: methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
• SMILES: CC[C@@]12CC[C@]3(C)C(=CCc4c3cc(OC)c(OC)c4C)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)OC)C[C@H]12
• InChI: InChI=1S/C33H48O4/c1-10-33-18-16-31(5)23-19-24(35-7)27(36-8)21(2)22(23)11-12-25(31)32(33,6)17-15-29(3)13-14-30(4,20-26(29)33)28(34)37-9/h12,19,26H,10-11,13-18,20H2,1-9H3/t26-,29-,30-,31+,32-,33+/m1/s1
• InChIKey: CAJUEWZEQMIAJI-CDKFMWKUSA-N
• XLogP: 7.73
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?

The IUPAC name of methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (CID 146223432) is methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.

What is the SMILES notation for methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?

The canonical SMILES for methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is CC[C@@]12CC[C@]3(C)C(=CCc4c3cc(OC)c(OC)c4C)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)OC)C[C@H]12.

What is the InChIKey of methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?

The InChIKey is CAJUEWZEQMIAJI-CDKFMWKUSA-N. The full InChI is InChI=1S/C33H48O4/c1-10-33-18-16-31(5)23-19-24(35-7)27(36-8)21(2)22(23)11-12-25(31)32(33,6)17-15-29(3)13-14-30(4,20-26(29)33)28(34)37-9/h12,19,26H,10-11,13-18,20H2,1-9H3/t26-,29-,30-,31+,32-,33+/m1/s1.

What are the key properties of methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?

methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate has a molecular weight of 508.74 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 146223432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).