methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C24H28N2O4 — CID 158500673

IUPACmethyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C)c(c2)-c2cc(ccc2C)[C@H](N)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C24H28N2O4/c1-13-5-7-16-10-18(13)19-12-17(8-6-14(19)2)22(25)21(27)9-15(3)23(28)26-20(11-16)24(29)30-4/h5-8,10,12,15,20,22H,9,11,25H2,1-4H3,(H,26,28)/t15-,20+,22+/m1/s1
InChIKeyKHLHPQGEZSIMIO-PDXHDDNESA-N
MW408.50 g/mol
LogP2.78
Rot. Bonds1

About methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 158500673) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID158500673
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C)c(c2)-c2cc(ccc2C)[C@H](N)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C24H28N2O4/c1-13-5-7-16-10-18(13)19-12-17(8-6-14(19)2)22(25)21(27)9-15(3)23(28)26-20(11-16)24(29)30-4/h5-8,10,12,15,20,22H,9,11,25H2,1-4H3,(H,26,28)/t15-,20+,22+/m1/s1
InChIKeyKHLHPQGEZSIMIO-PDXHDDNESA-N
XLogP2.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The IUPAC name of methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 158500673) is methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.
What is the SMILES notation for methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The canonical SMILES for methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2ccc(C)c(c2)-c2cc(ccc2C)[C@H](N)C(=O)C[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The InChIKey is KHLHPQGEZSIMIO-PDXHDDNESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-13-5-7-16-10-18(13)19-12-17(8-6-14(19)2)22(25)21(27)9-15(3)23(28)26-20(11-16)24(29)30-4/h5-8,10,12,15,20,22H,9,11,25H2,1-4H3,(H,26,28)/t15-,20+,22+/m1/s1.
What are the key properties of methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11R,14S)-14-amino-3,11,18-trimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 158500673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).