ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate

C39H49N5O9 — CID 144571143

About ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate

ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate (PubChem CID 144571143) has the molecular formula C39H49N5O9 and a molecular weight of 731.85 g/mol. Its IUPAC name is ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate
• PubChem CID: 144571143
• Molecular Formula: C39H49N5O9
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.35
• IUPAC Name: ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate
• SMILES: CCOC(=O)[C@@]12C=CC[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(=O)c4c(c(C)nc5ccc(OC)nc45)O3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C39H49N5O9/c1-7-51-35(48)39-19-13-15-24(39)14-11-9-8-10-12-16-26(41-36(49)53-37(3,4)5)34(47)44-22-38(20-27(44)33(46)43-39)21-28(45)30-31-25(17-18-29(42-31)50-6)40-23(2)32(30)52-38/h11,13-14,17-19,24,26-27H,7-10,12,15-16,20-22H2,1-6H3,(H,41,49)(H,43,46)/b14-11-/t24-,26+,27+,38+,39-/m1/s1
• InChIKey: RNWXHDTWARHDEJ-HCORLWPXSA-N
• XLogP: 4.66
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate?

The IUPAC name of ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate (CID 144571143) is ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate.

What is the SMILES notation for ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate?

The canonical SMILES for ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate is CCOC(=O)[C@@]12C=CC[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(=O)c4c(c(C)nc5ccc(OC)nc45)O3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate?

The InChIKey is RNWXHDTWARHDEJ-HCORLWPXSA-N. The full InChI is InChI=1S/C39H49N5O9/c1-7-51-35(48)39-19-13-15-24(39)14-11-9-8-10-12-16-26(41-36(49)53-37(3,4)5)34(47)44-22-38(20-27(44)33(46)43-39)21-28(45)30-31-25(17-18-29(42-31)50-6)40-23(2)32(30)52-38/h11,13-14,17-19,24,26-27H,7-10,12,15-16,20-22H2,1-6H3,(H,41,49)(H,43,46)/b14-11-/t24-,26+,27+,38+,39-/m1/s1.

What are the key properties of ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate?

ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate has a molecular weight of 731.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate is sourced from PubChem (CID 144571143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).