acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide

C43H58N2O6 — CID 87249784

About acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide

acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide (PubChem CID 87249784) has the molecular formula C43H58N2O6 and a molecular weight of 698.95 g/mol. Its IUPAC name is acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide.

Molecular Properties

• Compound Name: acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide
• PubChem CID: 87249784
• Molecular Formula: C43H58N2O6
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.43
• IUPAC Name: acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide
• SMILES: CC(=O)Nc1cncc2ccccc12.CC(=O)OOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C32H48O5.C11H10N2O/c1-19(2)25-22(34)18-32(27(35)37-36-20(3)33)17-16-30(7)21(26(25)32)10-11-24-29(6)14-9-13-28(4,5)23(29)12-15-31(24,30)8;1-8(14)13-11-7-12-6-9-4-2-3-5-10(9)11/h19,21,23-24H,9-18H2,1-8H3;2-7H,1H3,(H,13,14)/t21-,23+,24-,29+,30-,31-,32-;/m1./s1
• InChIKey: BFVOWYUJIVOXME-BRVWWHFWSA-N
• XLogP: 9.57
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide?

The IUPAC name of acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide (CID 87249784) is acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide.

What is the SMILES notation for acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide?

The canonical SMILES for acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide is CC(=O)Nc1cncc2ccccc12.CC(=O)OOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide?

The InChIKey is BFVOWYUJIVOXME-BRVWWHFWSA-N. The full InChI is InChI=1S/C32H48O5.C11H10N2O/c1-19(2)25-22(34)18-32(27(35)37-36-20(3)33)17-16-30(7)21(26(25)32)10-11-24-29(6)14-9-13-28(4,5)23(29)12-15-31(24,30)8;1-8(14)13-11-7-12-6-9-4-2-3-5-10(9)11/h19,21,23-24H,9-18H2,1-8H3;2-7H,1H3,(H,13,14)/t21-,23+,24-,29+,30-,31-,32-;/m1./s1.

What are the key properties of acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide?

acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide has a molecular weight of 698.95 g/mol, XLogP of 9.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoate;N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 87249784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).