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

C26H38O4 — CID 71315434

IUPAC[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4([2H])C(=O)C([2H])([2H])OC(=O)C(C)(C)C)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1/i6D2,10D2,14D,15D2,21D
InChIKeyVVOIQBFMTVCINR-VSUPTKQASA-N
MW422.63 g/mol
LogP5.29
Rot. Bonds3

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

[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 71315434) has the molecular formula C26H38O4 and a molecular weight of 422.63 g/mol. Its IUPAC name is [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID71315434
Molecular FormulaC26H38O4
Molecular Weight422.63 g/mol
Exact Mass422.33
IUPAC Name[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4([2H])C(=O)C([2H])([2H])OC(=O)C(C)(C)C)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1/i6D2,10D2,14D,15D2,21D
InChIKeyVVOIQBFMTVCINR-VSUPTKQASA-N
XLogP5.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate (CID 71315434) is [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate is [2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4([2H])C(=O)C([2H])([2H])OC(=O)C(C)(C)C)[C@@]2(C)CC([2H])([2H])C1=O.
What is the InChIKey of [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is VVOIQBFMTVCINR-VSUPTKQASA-N. The full InChI is InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1/i6D2,10D2,14D,15D2,21D.
What are the key properties of [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 422.63 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71315434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).