(8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride

C37H52Cl2N6O3 — CID 67819069

About (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride

(8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride (PubChem CID 67819069) has the molecular formula C37H52Cl2N6O3 and a molecular weight of 699.77 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride
• PubChem CID: 67819069
• Molecular Formula: C37H52Cl2N6O3
• Molecular Weight: 699.77 g/mol
• Exact Mass: 698.35
• IUPAC Name: (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1.Cl.Cl
• InChI: InChI=1S/C37H50N6O3.2ClH/c1-35-12-9-27(44)23-26(35)7-8-28-29(35)10-13-36(2)30(28)11-14-37(36,46)31(45)25-40-19-21-42(22-20-40)33-24-32(41-15-3-4-16-41)38-34(39-33)43-17-5-6-18-43;;/h9-10,12,23-24,28,30,46H,3-8,11,13-22,25H2,1-2H3;2*1H/t28-,30+,35+,36+,37+;;/m1../s1
• InChIKey: MDCCDEXDCLSJKA-YADSFLNJSA-N
• XLogP: 5.17
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride?

The IUPAC name of (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride (CID 67819069) is (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride.

What is the SMILES notation for (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride?

The canonical SMILES for (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride is C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1.Cl.Cl.

What is the InChIKey of (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride?

The InChIKey is MDCCDEXDCLSJKA-YADSFLNJSA-N. The full InChI is InChI=1S/C37H50N6O3.2ClH/c1-35-12-9-27(44)23-26(35)7-8-28-29(35)10-13-36(2)30(28)11-14-37(36,46)31(45)25-40-19-21-42(22-20-40)33-24-32(41-15-3-4-16-41)38-34(39-33)43-17-5-6-18-43;;/h9-10,12,23-24,28,30,46H,3-8,11,13-22,25H2,1-2H3;2*1H/t28-,30+,35+,36+,37+;;/m1../s1.

What are the key properties of (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride?

(8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride has a molecular weight of 699.77 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride is sourced from PubChem (CID 67819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).