ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

C30H49NO7 — CID 58311080

IUPACethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C30H49NO7/c1-8-36-28(35)20-14-12-10-9-11-13-15-37-19(2)21(17-24(33)38-29(3,4)5)27(34)31-18-22-25(30(22,6)7)26(31)23(32)16-20/h19-22,25-26H,8-18H2,1-7H3/t19-,20+,21-,22-,25-,26+/m0/s1
InChIKeyWCWPSEPPTVJXSQ-SPAKIZDMSA-N
MW535.72 g/mol
LogP4.72
Rot. Bonds4

About ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (PubChem CID 58311080) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
PubChem CID58311080
Molecular FormulaC30H49NO7
Molecular Weight535.72 g/mol
Exact Mass535.35
IUPAC Nameethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C30H49NO7/c1-8-36-28(35)20-14-12-10-9-11-13-15-37-19(2)21(17-24(33)38-29(3,4)5)27(34)31-18-22-25(30(22,6)7)26(31)23(32)16-20/h19-22,25-26H,8-18H2,1-7H3/t19-,20+,21-,22-,25-,26+/m0/s1
InChIKeyWCWPSEPPTVJXSQ-SPAKIZDMSA-N
XLogP4.72
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The IUPAC name of ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (CID 58311080) is ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.
What is the SMILES notation for ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The canonical SMILES for ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is CCOC(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The InChIKey is WCWPSEPPTVJXSQ-SPAKIZDMSA-N. The full InChI is InChI=1S/C30H49NO7/c1-8-36-28(35)20-14-12-10-9-11-13-15-37-19(2)21(17-24(33)38-29(3,4)5)27(34)31-18-22-25(30(22,6)7)26(31)23(32)16-20/h19-22,25-26H,8-18H2,1-7H3/t19-,20+,21-,22-,25-,26+/m0/s1.
What are the key properties of ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate has a molecular weight of 535.72 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is sourced from PubChem (CID 58311080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).