(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

C19H23NO3 — CID 139125753

IUPAC(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
SMILESC[C@@H]1CN2C(=O)[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)[C@@H]1C[C@@H]2[C@]43C
InChIInChI=1S/C19H23NO3/c1-9-8-20-14-7-11(9)17(22)16-15-10(4-6-13(15)21)3-5-12(18(20)23)19(14,16)2/h9,11-12,14,16H,3-8H2,1-2H3/t9-,11-,12-,14-,16+,19-/m1/s1
InChIKeyJFVOHTDJBPDCSJ-RPVHCNQGSA-N
MW313.40 g/mol
LogP2.13
Rot. Bonds

About (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

(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 (PubChem CID 139125753) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139125753
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(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
SMILESC[C@@H]1CN2C(=O)[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)[C@@H]1C[C@@H]2[C@]43C
InChIInChI=1S/C19H23NO3/c1-9-8-20-14-7-11(9)17(22)16-15-10(4-6-13(15)21)3-5-12(18(20)23)19(14,16)2/h9,11-12,14,16H,3-8H2,1-2H3/t9-,11-,12-,14-,16+,19-/m1/s1
InChIKeyJFVOHTDJBPDCSJ-RPVHCNQGSA-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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

daphnilongeranins B
CID 11645544
2,6-Dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 73040594
(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
CID 134959947
(1R,2S,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 134960065
(1R,2S,6S,10S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icosa-13(19),16-diene-14,20-dione
CID 134960498
(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,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 134961784
(9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 146161975
(9S,13S,16S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
CID 146169217
(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 146170299
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2C(=O)[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)[C@@H]1C[C@@H]2[C@]43C.
What is the InChIKey of (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?
The InChIKey is JFVOHTDJBPDCSJ-RPVHCNQGSA-N. The full InChI is InChI=1S/C19H23NO3/c1-9-8-20-14-7-11(9)17(22)16-15-10(4-6-13(15)21)3-5-12(18(20)23)19(14,16)2/h9,11-12,14,16H,3-8H2,1-2H3/t9-,11-,12-,14-,16+,19-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 139125753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).