N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide

C33H44F2N2O3 — CID 171454248

About N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide

N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide (PubChem CID 171454248) has the molecular formula C33H44F2N2O3 and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
• PubChem CID: 171454248
• Molecular Formula: C33H44F2N2O3
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.33
• IUPAC Name: N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C33H44F2N2O3/c1-18-10-13-33(37-27(40)32(8,34)35)15-14-31(7)25(24(33)19(18)2)21(38)16-23-29(5)17-20(36-9)26(39)28(3,4)22(29)11-12-30(23,31)6/h16-19,22,24-25H,10-15H2,1-8H3,(H,37,40)/t18-,19+,22+,24+,25-,29+,30-,31-,33+/m1/s1
• InChIKey: NSSHRDMEJJVVIO-HYFNDDPMSA-N
• XLogP: 6.94
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide (CID 171454248) is N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide?

The InChIKey is NSSHRDMEJJVVIO-HYFNDDPMSA-N. The full InChI is InChI=1S/C33H44F2N2O3/c1-18-10-13-33(37-27(40)32(8,34)35)15-14-31(7)25(24(33)19(18)2)21(38)16-23-29(5)17-20(36-9)26(39)28(3,4)22(29)11-12-30(23,31)6/h16-19,22,24-25H,10-15H2,1-8H3,(H,37,40)/t18-,19+,22+,24+,25-,29+,30-,31-,33+/m1/s1.

What are the key properties of N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide?

N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide has a molecular weight of 554.72 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 171454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).