(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one

C19H27NO — CID 162417273

IUPAC(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one
SMILESC[C@@H]1CN2C(=O)[C@H]3CC[C@H]4CCCC4=C4CC1CC2[C@]43C
InChIInChI=1S/C19H27NO/c1-11-10-20-17-9-13(11)8-16-14-5-3-4-12(14)6-7-15(18(20)21)19(16,17)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12-,13?,15-,17?,19+/m1/s1
InChIKeyCHWUEOSCVDOYAU-IKKVAWTJSA-N
MW285.43 g/mol
LogP3.77
Rot. Bonds

About (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one

(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one (PubChem CID 162417273) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one.

Molecular Properties

Compound Name(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one
PubChem CID162417273
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one
SMILESC[C@@H]1CN2C(=O)[C@H]3CC[C@H]4CCCC4=C4CC1CC2[C@]43C
InChIInChI=1S/C19H27NO/c1-11-10-20-17-9-13(11)8-16-14-5-3-4-12(14)6-7-15(18(20)21)19(16,17)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12-,13?,15-,17?,19+/m1/s1
InChIKeyCHWUEOSCVDOYAU-IKKVAWTJSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one with MolForge

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Related Compounds

(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1S,9S,13S,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 134961783
(1S,9S,13S,14R,16R,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 139125753
(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione
CID 162417272
(6R,9S,13S,14R,16R,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-3,12,18-trione
CID 177398306

Frequently Asked Questions

What is the IUPAC name of (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one?
The IUPAC name of (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one (CID 162417273) is (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one.
What is the SMILES notation for (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one?
The canonical SMILES for (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one is C[C@@H]1CN2C(=O)[C@H]3CC[C@H]4CCCC4=C4CC1CC2[C@]43C.
What is the InChIKey of (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one?
The InChIKey is CHWUEOSCVDOYAU-IKKVAWTJSA-N. The full InChI is InChI=1S/C19H27NO/c1-11-10-20-17-9-13(11)8-16-14-5-3-4-12(14)6-7-15(18(20)21)19(16,17)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12-,13?,15-,17?,19+/m1/s1.
What are the key properties of (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one?
(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one has a molecular weight of 285.43 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one is sourced from PubChem (CID 162417273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).