lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile

C35H49LiN2O3 — CID 156798273

About lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile

lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile (PubChem CID 156798273) has the molecular formula C35H49LiN2O3 and a molecular weight of 552.73 g/mol. Its IUPAC name is lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile.

Molecular Properties

• Compound Name: lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile
• PubChem CID: 156798273
• Molecular Formula: C35H49LiN2O3
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.39
• IUPAC Name: lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile
• SMILES: CC1(C)CC[C@]2(CN3CCOCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C-]2C1.[Li+]
• InChI: InChI=1S/C35H49N2O3.Li/c1-30(2)10-12-35(22-37-14-16-40-17-15-37)13-11-34(7)28(24(35)20-30)25(38)18-27-32(5)19-23(21-36)29(39)31(3,4)26(32)8-9-33(27,34)6;/h18-19,26,28H,8-17,20,22H2,1-7H3;/q-1;+1/t26?,28-,32-,33+,34+,35+;/m0./s1
• InChIKey: KBZKKVLXNJKXPT-BVZZNSPMSA-N
• XLogP: 3.50
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile?

The IUPAC name of lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile (CID 156798273) is lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile.

What is the SMILES notation for lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile?

The canonical SMILES for lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile is CC1(C)CC[C@]2(CN3CCOCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C-]2C1.[Li+].

What is the InChIKey of lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile?

The InChIKey is KBZKKVLXNJKXPT-BVZZNSPMSA-N. The full InChI is InChI=1S/C35H49N2O3.Li/c1-30(2)10-12-35(22-37-14-16-40-17-15-37)13-11-34(7)28(24(35)20-30)25(38)18-27-32(5)19-23(21-36)29(39)31(3,4)26(32)8-9-33(27,34)6;/h18-19,26,28H,8-17,20,22H2,1-7H3;/q-1;+1/t26?,28-,32-,33+,34+,35+;/m0./s1.

What are the key properties of lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile?

lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile has a molecular weight of 552.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholin-4-ylmethyl)-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picen-12a-ide-2-carbonitrile is sourced from PubChem (CID 156798273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).