(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione

C19H27NO2 — CID 57385148

IUPAC(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC3[C@@H](CCN4C(=O)C=CCC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C19H27NO2/c1-18-11-8-15-13(14(18)6-7-16(18)21)9-12-20-17(22)5-3-4-10-19(15,20)2/h3,5,13-15H,4,6-12H2,1-2H3/t13-,14-,15?,18-,19+/m0/s1
InChIKeyKHAAGLJMGXLWSE-XPIDSFGASA-N
MW301.43 g/mol
LogP3.34
Rot. Bonds

About (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione

(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione (PubChem CID 57385148) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione.

Molecular Properties

Compound Name(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione
PubChem CID57385148
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC3[C@@H](CCN4C(=O)C=CCC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C19H27NO2/c1-18-11-8-15-13(14(18)6-7-16(18)21)9-12-20-17(22)5-3-4-10-19(15,20)2/h3,5,13-15H,4,6-12H2,1-2H3/t13-,14-,15?,18-,19+/m0/s1
InChIKeyKHAAGLJMGXLWSE-XPIDSFGASA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102363946
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CID 11097694
(1R,2S,6Z,10R,11S,15S)-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-6-ene-5,14-dione
CID 102029898
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 171394708
CID 58356492
CID 58356492
(5S,8R,9S,10R,13S,14S)-13-methyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10108075
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,17-dione
CID 99572898
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 70591357
(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 155350146
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560

Frequently Asked Questions

What is the IUPAC name of (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione?
The IUPAC name of (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione (CID 57385148) is (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione.
What is the SMILES notation for (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione?
The canonical SMILES for (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione is C[C@]12CCC3[C@@H](CCN4C(=O)C=CCC[C@]34C)[C@@H]1CCC2=O.
What is the InChIKey of (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione?
The InChIKey is KHAAGLJMGXLWSE-XPIDSFGASA-N. The full InChI is InChI=1S/C19H27NO2/c1-18-11-8-15-13(14(18)6-7-16(18)21)9-12-20-17(22)5-3-4-10-19(15,20)2/h3,5,13-15H,4,6-12H2,1-2H3/t13-,14-,15?,18-,19+/m0/s1.
What are the key properties of (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione?
(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione has a molecular weight of 301.43 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione is sourced from PubChem (CID 57385148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).