[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate

C26H33NO3 — CID 126761319

IUPAC[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5cccnc5)=CCC4C3C[C@H]3O[C@]32C1
InChIInChI=1S/C26H33NO3/c1-16(28)29-18-8-11-25(3)22-9-10-24(2)20(17-5-4-12-27-15-17)6-7-21(24)19(22)13-23-26(25,14-18)30-23/h4-6,12,15,18-19,21-23H,7-11,13-14H2,1-3H3/t18-,19?,21?,22?,23+,24+,25+,26+/m0/s1
InChIKeyHIXCRYBQWBGPEX-DRDVTDNFSA-N
MW407.55 g/mol
LogP5.18
Rot. Bonds2

About [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate

[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate (PubChem CID 126761319) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
PubChem CID126761319
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5cccnc5)=CCC4C3C[C@H]3O[C@]32C1
InChIInChI=1S/C26H33NO3/c1-16(28)29-18-8-11-25(3)22-9-10-24(2)20(17-5-4-12-27-15-17)6-7-21(24)19(22)13-23-26(25,14-18)30-23/h4-6,12,15,18-19,21-23H,7-11,13-14H2,1-3H3/t18-,19?,21?,22?,23+,24+,25+,26+/m0/s1
InChIKeyHIXCRYBQWBGPEX-DRDVTDNFSA-N
XLogP5.18
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Abiraterone Acetate
CID 9821849
(3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461377
(1S,2R,5S,7R,9R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-ylpentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
CID 126761305
3-beta-Hydroxy-5beta-Abi
CID 122535728
3-alpha-Hydroxy-5beta-Abi
CID 122535729
(3S,5S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145965339
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (E)-3-pyridin-3-ylprop-2-enoate
CID 168274368
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 3-pyridin-3-ylpropanoate
CID 168280763
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate
CID 68086891
Abirateron (Impurities 26)
CID 118858328
3-beta-Hydroxy-5alpha-Abi
CID 169502170
Abiraterone Decanoate
CID 155105032

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The IUPAC name of [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate (CID 126761319) is [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate.
What is the SMILES notation for [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The canonical SMILES for [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5cccnc5)=CCC4C3C[C@H]3O[C@]32C1.
What is the InChIKey of [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The InChIKey is HIXCRYBQWBGPEX-DRDVTDNFSA-N. The full InChI is InChI=1S/C26H33NO3/c1-16(28)29-18-8-11-25(3)22-9-10-24(2)20(17-5-4-12-27-15-17)6-7-21(24)19(22)13-23-26(25,14-18)30-23/h4-6,12,15,18-19,21-23H,7-11,13-14H2,1-3H3/t18-,19?,21?,22?,23+,24+,25+,26+/m0/s1.
What are the key properties of [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate has a molecular weight of 407.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate is sourced from PubChem (CID 126761319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).