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

C33H47NO4 — CID 66547103

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

methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 66547103) has the molecular formula C33H47NO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 66547103
• Molecular Formula: C33H47NO4
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.35
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1=CC[C@@H]3[C@@]4(C)CC(C#N)=C(OC(C)=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C33H47NO4/c1-20-23-11-12-32(7)26(30(23,5)17-22(19-34)27(20)38-21(2)35)10-9-24-25-18-29(3,4)13-15-33(25,28(36)37-8)16-14-31(24,32)6/h9,20,23,25-26H,10-18H2,1-8H3/t20-,23-,25?,26+,30-,31+,32+,33-/m0/s1
• InChIKey: LVJAFVIGRNSQHH-XEQKVKEVSA-N
• XLogP: 7.52
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 66547103) is methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

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

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

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

The InChIKey is LVJAFVIGRNSQHH-XEQKVKEVSA-N. The full InChI is InChI=1S/C33H47NO4/c1-20-23-11-12-32(7)26(30(23,5)17-22(19-34)27(20)38-21(2)35)10-9-24-25-18-29(3,4)13-15-33(25,28(36)37-8)16-14-31(24,32)6/h9,20,23,25-26H,10-18H2,1-8H3/t20-,23-,25?,26+,30-,31+,32+,33-/m0/s1.

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

methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 521.74 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 66547103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).