methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C27H41NO6 — CID 161274616

IUPACmethyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C27H41NO6/c1-18-13-21-22(29)16-27(25(32)33-5)15-20(27)12-10-8-6-7-9-11-19(24(31)28(21)17-18)14-23(30)34-26(2,3)4/h10,12,18-21H,6-9,11,13-17H2,1-5H3/b12-10-/t18-,19+,20+,21-,27+/m0/s1
InChIKeyWSJCIPYXFDAJFC-HUBFJYRXSA-N
MW475.63 g/mol
LogP4.23
Rot. Bonds3

About methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 161274616) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID161274616
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Namemethyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C27H41NO6/c1-18-13-21-22(29)16-27(25(32)33-5)15-20(27)12-10-8-6-7-9-11-19(24(31)28(21)17-18)14-23(30)34-26(2,3)4/h10,12,18-21H,6-9,11,13-17H2,1-5H3/b12-10-/t18-,19+,20+,21-,27+/m0/s1
InChIKeyWSJCIPYXFDAJFC-HUBFJYRXSA-N
XLogP4.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 161274616) is methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@]12CC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is WSJCIPYXFDAJFC-HUBFJYRXSA-N. The full InChI is InChI=1S/C27H41NO6/c1-18-13-21-22(29)16-27(25(32)33-5)15-20(27)12-10-8-6-7-9-11-19(24(31)28(21)17-18)14-23(30)34-26(2,3)4/h10,12,18-21H,6-9,11,13-17H2,1-5H3/b12-10-/t18-,19+,20+,21-,27+/m0/s1.
What are the key properties of methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6S,7Z,14R,18S)-18-methyl-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 161274616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).