ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

About ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 77385573) has the molecular formula C32H45N3O9 and a molecular weight of 615.72 g/mol. Its IUPAC name is ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

Compound Name	ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
PubChem CID	77385573
Molecular Formula	C32H45N3O9
Molecular Weight	615.72 g/mol
Exact Mass	615.32
IUPAC Name	ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILES	CCOC(=O)C12CC1CC(O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)c3ccccc3)CC1C(=O)N2
InChI	InChI=1S/C32H45N3O9/c1-5-42-29(40)32-18-21(32)16-22(36)14-10-7-11-15-24(33-30(41)44-31(2,3)4)27(38)35-19-23(17-25(35)26(37)34-32)43-28(39)20-12-8-6-9-13-20/h6,8-9,12-13,21-25,36H,5,7,10-11,14-19H2,1-4H3,(H,33,41)(H,34,37)
InChIKey	ICUMOWKLBPFMCR-UHFFFAOYSA-N
XLogP	2.86
TPSA	160.57 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The IUPAC name of ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 77385573) is ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

What is the SMILES notation for ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The canonical SMILES for ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is CCOC(=O)C12CC1CC(O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)c3ccccc3)CC1C(=O)N2.

What is the InChIKey of ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The InChIKey is ICUMOWKLBPFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O9/c1-5-42-29(40)32-18-21(32)16-22(36)14-10-7-11-15-24(33-30(41)44-31(2,3)4)27(38)35-19-23(17-25(35)26(37)34-32)43-28(39)20-12-8-6-9-13-20/h6,8-9,12-13,21-25,36H,5,7,10-11,14-19H2,1-4H3,(H,33,41)(H,34,37).

What are the key properties of ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 615.72 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 77385573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).