(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

C19H23NO3 — CID 177398306

IUPAC(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
SMILESC[C@@H]1C(=O)N2C[C@H]3CC[C@@H]4CCC(=O)C4=C4C(=O)[C@@H]1C[C@@H]2[C@]43C
InChIInChI=1S/C19H23NO3/c1-9-12-7-14-19(2)11(8-20(14)18(9)23)5-3-10-4-6-13(21)15(10)16(19)17(12)22/h9-12,14H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,19+/m0/s1
InChIKeyXUCCFCBJPCBNRD-FEIYLPNISA-N
MW313.40 g/mol
LogP2.13
Rot. Bonds

About (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

(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 (PubChem CID 177398306) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177398306
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(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
SMILESC[C@@H]1C(=O)N2C[C@H]3CC[C@@H]4CCC(=O)C4=C4C(=O)[C@@H]1C[C@@H]2[C@]43C
InChIInChI=1S/C19H23NO3/c1-9-12-7-14-19(2)11(8-20(14)18(9)23)5-3-10-4-6-13(21)15(10)16(19)17(12)22/h9-12,14H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,19+/m0/s1
InChIKeyXUCCFCBJPCBNRD-FEIYLPNISA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)N2C[C@H]3CC[C@@H]4CCC(=O)C4=C4C(=O)[C@@H]1C[C@@H]2[C@]43C.
What is the InChIKey of (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?
The InChIKey is XUCCFCBJPCBNRD-FEIYLPNISA-N. The full InChI is InChI=1S/C19H23NO3/c1-9-12-7-14-19(2)11(8-20(14)18(9)23)5-3-10-4-6-13(21)15(10)16(19)17(12)22/h9-12,14H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.40 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177398306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).