(6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione

C33H45NO3 — CID 123530908

About (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione

(6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione (PubChem CID 123530908) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione.

Molecular Properties

• Compound Name: (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione
• PubChem CID: 123530908
• Molecular Formula: C33H45NO3
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.34
• IUPAC Name: (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione
• SMILES: CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC4)CC[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C33H45NO3/c1-21-22-9-10-25-31(4,23(22)19-24(35)27(21)36)14-16-33(6)26-20-30(3,28(37)34-17-7-8-18-34)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,21,26H,7-8,11-18,20H2,1-6H3/t21?,26-,29-,30-,31+,32-,33+/m1/s1
• InChIKey: YLNGJWQZRDQKSE-CMIMSRONSA-N
• XLogP: 6.61
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione?

The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione (CID 123530908) is (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione.

What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione?

The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione is CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC4)CC[C@]3(C)CC[C@]12C.

What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione?

The InChIKey is YLNGJWQZRDQKSE-CMIMSRONSA-N. The full InChI is InChI=1S/C33H45NO3/c1-21-22-9-10-25-31(4,23(22)19-24(35)27(21)36)14-16-33(6)26-20-30(3,28(37)34-17-7-8-18-34)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,21,26H,7-8,11-18,20H2,1-6H3/t21?,26-,29-,30-,31+,32-,33+/m1/s1.

What are the key properties of (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione?

(6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione has a molecular weight of 503.73 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione is sourced from PubChem (CID 123530908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).