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

C34H47NO5 — CID 70921155

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

methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 70921155) has the molecular formula C34H47NO5 and a molecular weight of 549.75 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-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,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 70921155
• Molecular Formula: C34H47NO5
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.35
• IUPAC Name: methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CC(C#N)=C(OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C34H47NO5/c1-20(36)40-27-21(19-35)17-31(6)24(30(27,4)5)10-11-32(7)25(31)16-23(37)26-22-18-29(2,3)12-14-34(22,28(38)39-9)15-13-33(26,32)8/h16,22,24,26H,10-15,17-18H2,1-9H3/t22?,24-,26?,31-,32+,33+,34-/m0/s1
• InChIKey: XYJOLJIKMNRJJH-BRIYRCOXSA-N
• XLogP: 7.09
• TPSA: 93.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-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,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 70921155) is methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-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,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-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,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CC(C#N)=C(OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

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

The InChIKey is XYJOLJIKMNRJJH-BRIYRCOXSA-N. The full InChI is InChI=1S/C34H47NO5/c1-20(36)40-27-21(19-35)17-31(6)24(30(27,4)5)10-11-32(7)25(31)16-23(37)26-22-18-29(2,3)12-14-34(22,28(38)39-9)15-13-33(26,32)8/h16,22,24,26H,10-15,17-18H2,1-9H3/t22?,24-,26?,31-,32+,33+,34-/m0/s1.

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

methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 549.75 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 70921155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).