[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate

C33H38N2O6 — CID 160538654

IUPAC[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate
SMILESCn1ccc(-c2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc2)n1
InChIInChI=1S/C33H38N2O6/c1-31-13-10-23(36)17-22(31)8-9-24-25-11-14-33(40,32(25,2)18-27(37)30(24)31)28(38)19-41-29(39)16-20-4-6-21(7-5-20)26-12-15-35(3)34-26/h4-7,10,12-13,15,17,24-25,27,30,37,40H,8-9,11,14,16,18-19H2,1-3H3/t24?,25?,27?,30?,31?,32?,33-/m0/s1
InChIKeyISHOMAUOTLLCEC-AORJUODPSA-N
MW558.68 g/mol
LogP3.75
Rot. Bonds6

About [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate

[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate (PubChem CID 160538654) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate.

Molecular Properties

Compound Name[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate
PubChem CID160538654
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate
SMILESCn1ccc(-c2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc2)n1
InChIInChI=1S/C33H38N2O6/c1-31-13-10-23(36)17-22(31)8-9-24-25-11-14-33(40,32(25,2)18-27(37)30(24)31)28(38)19-41-29(39)16-20-4-6-21(7-5-20)26-12-15-35(3)34-26/h4-7,10,12-13,15,17,24-25,27,30,37,40H,8-9,11,14,16,18-19H2,1-3H3/t24?,25?,27?,30?,31?,32?,33-/m0/s1
InChIKeyISHOMAUOTLLCEC-AORJUODPSA-N
XLogP3.75
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate with MolForge

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Related Compounds

[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate
CID 160549403
[2-[(11S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate
CID 58363052
[2-[(11S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-pyrimidin-2-ylphenyl)acetate
CID 58362980
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
1-O-[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 99569989
1-O-[2-[(8S,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 124901034
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 99569521

Frequently Asked Questions

What is the IUPAC name of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate?
The IUPAC name of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate (CID 160538654) is [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate.
What is the SMILES notation for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate?
The canonical SMILES for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate is Cn1ccc(-c2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc2)n1.
What is the InChIKey of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate?
The InChIKey is ISHOMAUOTLLCEC-AORJUODPSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-31-13-10-23(36)17-22(31)8-9-24-25-11-14-33(40,32(25,2)18-27(37)30(24)31)28(38)19-41-29(39)16-20-4-6-21(7-5-20)26-12-15-35(3)34-26/h4-7,10,12-13,15,17,24-25,27,30,37,40H,8-9,11,14,16,18-19H2,1-3H3/t24?,25?,27?,30?,31?,32?,33-/m0/s1.
What are the key properties of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate?
[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate has a molecular weight of 558.68 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate is sourced from PubChem (CID 160538654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).