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-pyrimidin-4-ylacetamide

C38H55N3O6 — CID 87249635

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-pyrimidin-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-pyrimidin-4-ylacetamide (PubChem CID 87249635) has the molecular formula C38H55N3O6 and a molecular weight of 649.87 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-pyrimidin-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-pyrimidin-4-ylacetamide
• PubChem CID: 87249635
• Molecular Formula: C38H55N3O6
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.41
• 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-pyrimidin-4-ylacetamide
• SMILES: CC(=O)Nc1ccncn1.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.C6H7N3O/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;1-5(10)9-6-2-3-7-4-8-6/h19,21,23-24H,9-18H2,1-8H3;2-4H,1H3,(H,7,8,9,10)/t21-,23+,24-,29+,30-,31-,32-;/m1./s1
• InChIKey: YXAHCMMDRJLEQD-BRVWWHFWSA-N
• XLogP: 7.81
• TPSA: 124.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyrimidin-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-pyrimidin-4-ylacetamide (CID 87249635) 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-pyrimidin-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-pyrimidin-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-pyrimidin-4-ylacetamide is CC(=O)Nc1ccncn1.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-pyrimidin-4-ylacetamide?

The InChIKey is YXAHCMMDRJLEQD-BRVWWHFWSA-N. The full InChI is InChI=1S/C32H48O5.C6H7N3O/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;1-5(10)9-6-2-3-7-4-8-6/h19,21,23-24H,9-18H2,1-8H3;2-4H,1H3,(H,7,8,9,10)/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-pyrimidin-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-pyrimidin-4-ylacetamide has a molecular weight of 649.87 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrimidin-4-ylacetamide is sourced from PubChem (CID 87249635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).