[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C33H52N2O4 — CID 169312771

IUPAC[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCN(C(C)=O)C[C@H]5C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H52N2O4/c1-21(7-12-31(38)35-18-17-34(23(3)36)20-22(35)2)28-10-11-29-27-9-8-25-19-26(39-24(4)37)13-15-32(25,5)30(27)14-16-33(28,29)6/h8,21-22,26-30H,7,9-20H2,1-6H3/t21-,22-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyCUFWJLXVYDDLGC-JPXUNCHQSA-N
MW540.79 g/mol
LogP5.99
Rot. Bonds5

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169312771) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169312771
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCN(C(C)=O)C[C@H]5C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H52N2O4/c1-21(7-12-31(38)35-18-17-34(23(3)36)20-22(35)2)28-10-11-29-27-9-8-25-19-26(39-24(4)37)13-15-32(25,5)30(27)14-16-33(28,29)6/h8,21-22,26-30H,7,9-20H2,1-6H3/t21-,22-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyCUFWJLXVYDDLGC-JPXUNCHQSA-N
XLogP5.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
(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-propanoylpiperazin-1-yl]pentan-1-one
CID 169312712
[10,13-dimethyl-17-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5099779
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162953778
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-[2-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 170306583
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-yloct-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15768268
1-(4-acetylpiperazin-1-yl)-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]pentan-1-one
CID 170306121
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600728
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140659
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 169312771) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCN(C(C)=O)C[C@H]5C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CUFWJLXVYDDLGC-JPXUNCHQSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-21(7-12-31(38)35-18-17-34(23(3)36)20-22(35)2)28-10-11-29-27-9-8-25-19-26(39-24(4)37)13-15-32(25,5)30(27)14-16-33(28,29)6/h8,21-22,26-30H,7,9-20H2,1-6H3/t21-,22-,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 540.79 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169312771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).