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

C39H54N6O2 — CID 11707250

IUPAC(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(C)C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C39H54N6O2/c1-27-23-32-30-10-9-28-24-29(46)11-13-37(28,2)31(30)12-14-38(32,3)39(27,4)33(47)26-42-19-21-44(22-20-42)35-25-34(43-15-5-6-16-43)40-36(41-35)45-17-7-8-18-45/h11-13,24-25,27,30,32H,5-10,14-23,26H2,1-4H3/t27-,30-,32+,37+,38+,39-/m1/s1
InChIKeyFLQJTASSTWMGPW-GDPRSFBTSA-N
MW638.90 g/mol
LogP5.85
Rot. Bonds6

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

(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 11707250) has the molecular formula C39H54N6O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID11707250
Molecular FormulaC39H54N6O2
Molecular Weight638.90 g/mol
Exact Mass638.43
IUPAC Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(C)C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C39H54N6O2/c1-27-23-32-30-10-9-28-24-29(46)11-13-37(28,2)31(30)12-14-38(32,3)39(27,4)33(47)26-42-19-21-44(22-20-42)35-25-34(43-15-5-6-16-43)40-36(41-35)45-17-7-8-18-45/h11-13,24-25,27,30,32H,5-10,14-23,26H2,1-4H3/t27-,30-,32+,37+,38+,39-/m1/s1
InChIKeyFLQJTASSTWMGPW-GDPRSFBTSA-N
XLogP5.85
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-yl(2,4,6-13C3,1,3-15N2)pyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 10416558
bis((8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one);methanesulfonic acid
CID 173370729
17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154699747
(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 14307831
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
CID 70428376
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147
(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 67769771
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
(8S,9S,10R,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
CID 70435206
(8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 67797278
(8S,10S,13S,14S,16S,17R)-16-butyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22788626

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 11707250) is (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(C)C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FLQJTASSTWMGPW-GDPRSFBTSA-N. The full InChI is InChI=1S/C39H54N6O2/c1-27-23-32-30-10-9-28-24-29(46)11-13-37(28,2)31(30)12-14-38(32,3)39(27,4)33(47)26-42-19-21-44(22-20-42)35-25-34(43-15-5-6-16-43)40-36(41-35)45-17-7-8-18-45/h11-13,24-25,27,30,32H,5-10,14-23,26H2,1-4H3/t27-,30-,32+,37+,38+,39-/m1/s1.
What are the key properties of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 638.90 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16,17-tetramethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11707250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).