(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

C25H33NO — CID 126761305

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
InChIInChI=1S/C25H33NO/c1-23-9-8-22-19(21(23)6-5-20(23)16-4-3-11-26-15-16)12-17-13-25(17)14-18(27)7-10-24(22,25)2/h3-5,11,15,17-19,21-22,27H,6-10,12-14H2,1-2H3/t17-,18+,19+,21+,22+,23-,24-,25-/m1/s1
InChIKeySGBMHXUDAZFBJG-JLWXQJBRSA-N
MW363.55 g/mol
LogP5.48
Rot. Bonds1

About (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

(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 (PubChem CID 126761305) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126761305
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
InChIInChI=1S/C25H33NO/c1-23-9-8-22-19(21(23)6-5-20(23)16-4-3-11-26-15-16)12-17-13-25(17)14-18(27)7-10-24(22,25)2/h3-5,11,15,17-19,21-22,27H,6-10,12-14H2,1-2H3/t17-,18+,19+,21+,22+,23-,24-,25-/m1/s1
InChIKeySGBMHXUDAZFBJG-JLWXQJBRSA-N
XLogP5.48
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

Abiraterone
CID 132971
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
6-Pyridin-3-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 25180104
US9611270, Example 42
CID 118691578
US9611270, Example 38
CID 118691599
US9611270, Example 33
CID 118858334
Abiraterone Impurity 89
CID 10247264
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10450499
(3S,10R,13S,17S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461174
(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118618017
US9611270, Example 29
CID 118858331

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1.
What is the InChIKey of (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?
The InChIKey is SGBMHXUDAZFBJG-JLWXQJBRSA-N. The full InChI is InChI=1S/C25H33NO/c1-23-9-8-22-19(21(23)6-5-20(23)16-4-3-11-26-15-16)12-17-13-25(17)14-18(27)7-10-24(22,25)2/h3-5,11,15,17-19,21-22,27H,6-10,12-14H2,1-2H3/t17-,18+,19+,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.55 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).