(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one

C33H51N5O3 — CID 169312717

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312717) has the molecular formula C33H51N5O3 and a molecular weight of 565.80 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 169312717
• Molecular Formula: C33H51N5O3
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.40
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(C(=O)c2cn(C)nn2)C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H51N5O3/c1-21(6-11-30(40)38-17-16-37(19-22(38)2)31(41)29-20-36(5)35-34-29)26-9-10-27-25-8-7-23-18-24(39)12-14-32(23,3)28(25)13-15-33(26,27)4/h7,20-22,24-28,39H,6,8-19H2,1-5H3/t21-,22+,24+,25+,26-,27+,28+,32+,33-/m1/s1
• InChIKey: IREKXCSFAIRPCU-PACBQIDMSA-N
• XLogP: 4.84
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one (CID 169312717) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(C(=O)c2cn(C)nn2)C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one?

The InChIKey is IREKXCSFAIRPCU-PACBQIDMSA-N. The full InChI is InChI=1S/C33H51N5O3/c1-21(6-11-30(40)38-17-16-37(19-22(38)2)31(41)29-20-36(5)35-34-29)26-9-10-27-25-8-7-23-18-24(39)12-14-32(23,3)28(25)13-15-33(26,27)4/h7,20-22,24-28,39H,6,8-19H2,1-5H3/t21-,22+,24+,25+,26-,27+,28+,32+,33-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one has a molecular weight of 565.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).