[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C38H52N2O6 — CID 129449600

About [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 129449600) has the molecular formula C38H52N2O6 and a molecular weight of 632.84 g/mol. Its IUPAC name is [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• PubChem CID: 129449600
• Molecular Formula: C38H52N2O6
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.38
• IUPAC Name: [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)Nc5ccccc5[N+](=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43)/t25-,29+,30+,31+,34+,35+,36+,37+,38+/m0/s1
• InChIKey: JRDGRUGBUPIOBO-RDUZSFTJSA-N
• XLogP: 8.45
• TPSA: 115.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 129449600) is [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)Nc5ccccc5[N+](=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The InChIKey is JRDGRUGBUPIOBO-RDUZSFTJSA-N. The full InChI is InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43)/t25-,29+,30+,31+,34+,35+,36+,37+,38+/m0/s1.

What are the key properties of [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 632.84 g/mol, XLogP of 8.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 129449600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).