methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate

C34H45N3O5 — CID 126733063

About methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 126733063) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 126733063
• Molecular Formula: C34H45N3O5
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.34
• IUPAC Name: methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC(C#N)=C(O)[C@@](C)(c5nnc(C)o5)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C34H45N3O5/c1-19-36-37-27(42-19)33(7)23-9-10-31(5)24(30(23,4)16-20(18-35)26(33)39)15-22(38)25-21-17-29(2,3)11-13-34(21,28(40)41-8)14-12-32(25,31)6/h15,21,23,25,39H,9-14,16-17H2,1-8H3/t21-,23?,25-,30-,31+,32+,33-,34-/m0/s1
• InChIKey: IMIFLLMPSGHQMA-ZKZBJSKNSA-N
• XLogP: 6.71
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 126733063) is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC(C#N)=C(O)[C@@](C)(c5nnc(C)o5)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?

The InChIKey is IMIFLLMPSGHQMA-ZKZBJSKNSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-19-36-37-27(42-19)33(7)23-9-10-31(5)24(30(23,4)16-20(18-35)26(33)39)15-22(38)25-21-17-29(2,3)11-13-34(21,28(40)41-8)14-12-32(25,31)6/h15,21,23,25,39H,9-14,16-17H2,1-8H3/t21-,23?,25-,30-,31+,32+,33-,34-/m0/s1.

What are the key properties of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 126733063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).