methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

C48H62I2N4O10 — CID 139114739

About methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (PubChem CID 139114739) has the molecular formula C48H62I2N4O10 and a molecular weight of 1108.85 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
• PubChem CID: 139114739
• Molecular Formula: C48H62I2N4O10
• Molecular Weight: 1108.85 g/mol
• Exact Mass: 1108.26
• IUPAC Name: methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
• SMILES: CC[C@]12C[C@@H](I)CN3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.CC[C@]12C[C@@H](I)CN3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/2C24H31IN2O5/c2*1-5-22-12-15(25)13-27-11-10-23(18(22)27)16-8-6-7-9-17(16)26(3)19(23)24(30,21(29)31-4)20(22)32-14(2)28/h2*6-9,15,18-20,30H,5,10-13H2,1-4H3/t2*15-,18+,19-,20-,22-,23-,24+/m11/s1
• InChIKey: PBWDOEXJDMWTFO-NAVJWOILSA-N
• XLogP: 4.54
• TPSA: 158.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.85
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (CID 139114739) is methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is CC[C@]12C[C@@H](I)CN3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.CC[C@]12C[C@@H](I)CN3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?

The InChIKey is PBWDOEXJDMWTFO-NAVJWOILSA-N. The full InChI is InChI=1S/2C24H31IN2O5/c2*1-5-22-12-15(25)13-27-11-10-23(18(22)27)16-8-6-7-9-17(16)26(3)19(23)24(30,21(29)31-4)20(22)32-14(2)28/h2*6-9,15,18-20,30H,5,10-13H2,1-4H3/t2*15-,18+,19-,20-,22-,23-,24+/m11/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate has a molecular weight of 1108.85 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 139114739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).