ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

C33H49NO4 — CID 159483655

About ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 159483655) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 159483655
• Molecular Formula: C33H49NO4
• Molecular Weight: 523.76 g/mol
• Exact Mass: 523.37
• IUPAC Name: ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C33H49NO4/c1-10-38-27(37)33-15-13-28(2,3)18-20(33)25-22(35)17-24-30(6)19-21(34-9)26(36)29(4,5)23(30)11-12-31(24,7)32(25,8)14-16-33/h19-20,22-25,35H,10-18H2,1-8H3/t20-,22+,23-,24+,25-,30-,31+,32+,33-/m0/s1
• InChIKey: WDYOCAHQIARTRY-UDWIVYQVSA-N
• XLogP: 6.99
• TPSA: 67.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 159483655) is ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is WDYOCAHQIARTRY-UDWIVYQVSA-N. The full InChI is InChI=1S/C33H49NO4/c1-10-38-27(37)33-15-13-28(2,3)18-20(33)25-22(35)17-24-30(6)19-21(34-9)26(36)29(4,5)23(30)11-12-31(24,7)32(25,8)14-16-33/h19-20,22-25,35H,10-18H2,1-8H3/t20-,22+,23-,24+,25-,30-,31+,32+,33-/m0/s1.

What are the key properties of ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 523.76 g/mol, XLogP of 6.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 159483655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).