N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide

C36H59N3O3 — CID 58206529

About N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 58206529) has the molecular formula C36H59N3O3 and a molecular weight of 581.89 g/mol. Its IUPAC name is N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 58206529
• Molecular Formula: C36H59N3O3
• Molecular Weight: 581.89 g/mol
• Exact Mass: 581.46
• IUPAC Name: N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)CN2CCN(C)CC2)CC1=O
• InChI: InChI=1S/C36H59N3O3/c1-23(2)30-25(40)21-36(37-29(42)22-39-19-17-38(8)18-20-39)16-15-34(6)24(31(30)36)9-10-27-33(5)13-12-28(41)32(3,4)26(33)11-14-35(27,34)7/h23-24,26-28,41H,9-22H2,1-8H3,(H,37,42)/t24-,26+,27-,28+,33+,34-,35-,36-/m1/s1
• InChIKey: MFHLTNNBNIQHRD-HSSUSLBOSA-N
• XLogP: 5.44
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.89
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 58206529) is N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)CN2CCN(C)CC2)CC1=O.

What is the InChIKey of N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is MFHLTNNBNIQHRD-HSSUSLBOSA-N. The full InChI is InChI=1S/C36H59N3O3/c1-23(2)30-25(40)21-36(37-29(42)22-39-19-17-38(8)18-20-39)16-15-34(6)24(31(30)36)9-10-27-33(5)13-12-28(41)32(3,4)26(33)11-14-35(27,34)7/h23-24,26-28,41H,9-22H2,1-8H3,(H,37,42)/t24-,26+,27-,28+,33+,34-,35-,36-/m1/s1.

What are the key properties of N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 581.89 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 58206529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).