4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile

C37H53N3O2 — CID 143880846

About 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile

4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile (PubChem CID 143880846) has the molecular formula C37H53N3O2 and a molecular weight of 571.85 g/mol. Its IUPAC name is 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile.

Molecular Properties

• Compound Name: 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile
• PubChem CID: 143880846
• Molecular Formula: C37H53N3O2
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.41
• IUPAC Name: 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile
• SMILES: Cc1cc(CNCC23CCC4C(C2CC(C)(C)CC3)C2(CC2)CC2C3(C)C=C(C#N)C(=O)C(C)(C)C3CCC42C)no1
• InChI: InChI=1S/C37H53N3O2/c1-23-16-25(40-42-23)21-39-22-37-11-8-26-30(27(37)18-32(2,3)12-13-37)36(14-15-36)19-29-34(26,6)10-9-28-33(4,5)31(41)24(20-38)17-35(28,29)7/h16-17,26-30,39H,8-15,18-19,21-22H2,1-7H3
• InChIKey: LDVRABJWUOYZEI-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile?

The IUPAC name of 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile (CID 143880846) is 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile.

What is the SMILES notation for 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile?

The canonical SMILES for 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile is Cc1cc(CNCC23CCC4C(C2CC(C)(C)CC3)C2(CC2)CC2C3(C)C=C(C#N)C(=O)C(C)(C)C3CCC42C)no1.

What is the InChIKey of 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile?

The InChIKey is LDVRABJWUOYZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O2/c1-23-16-25(40-42-23)21-39-22-37-11-8-26-30(27(37)18-32(2,3)12-13-37)36(14-15-36)19-29-34(26,6)10-9-28-33(4,5)31(41)24(20-38)17-35(28,29)7/h16-17,26-30,39H,8-15,18-19,21-22H2,1-7H3.

What are the key properties of 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile?

4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile has a molecular weight of 571.85 g/mol, XLogP of 8.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile is sourced from PubChem (CID 143880846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).