6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate

C48H58Cl2N4O10 — CID 89338966

About 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate

6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate (PubChem CID 89338966) has the molecular formula C48H58Cl2N4O10 and a molecular weight of 921.92 g/mol. Its IUPAC name is 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate
• PubChem CID: 89338966
• Molecular Formula: C48H58Cl2N4O10
• Molecular Weight: 921.92 g/mol
• Exact Mass: 920.35
• IUPAC Name: 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate
• SMILES: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(=O)OCC(Cl)Cl)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C48H58Cl2N4O10/c1-8-27-17-28-21-47(43(57)61-6,38-31(24-53(22-27)23-28)30-18-29(11-12-34(30)51-38)39(56)63-25-37(49)50)33-19-32-35(20-36(33)60-5)52(4)41-46(32)14-16-54-15-10-13-45(9-2,40(46)54)42(64-26(3)55)48(41,59)44(58)62-7/h10-13,17-20,28,33,36-37,40-42,51,59H,8-9,14-16,21-25H2,1-7H3/t28-,33?,36?,40+,41-,42-,45-,46-,47+,48+/m1/s1
• InChIKey: IDQQOKYUIRITQK-LKTYKCIQSA-N
• XLogP: 5.36
• TPSA: 160.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.92
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate?

The IUPAC name of 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate (CID 89338966) is 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate.

What is the SMILES notation for 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate?

The canonical SMILES for 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(=O)OCC(Cl)Cl)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate?

The InChIKey is IDQQOKYUIRITQK-LKTYKCIQSA-N. The full InChI is InChI=1S/C48H58Cl2N4O10/c1-8-27-17-28-21-47(43(57)61-6,38-31(24-53(22-27)23-28)30-18-29(11-12-34(30)51-38)39(56)63-25-37(49)50)33-19-32-35(20-36(33)60-5)52(4)41-46(32)14-16-54-15-10-13-45(9-2,40(46)54)42(64-26(3)55)48(41,59)44(58)62-7/h10-13,17-20,28,33,36-37,40-42,51,59H,8-9,14-16,21-25H2,1-7H3/t28-,33?,36?,40+,41-,42-,45-,46-,47+,48+/m1/s1.

What are the key properties of 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate?

6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate has a molecular weight of 921.92 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate is sourced from PubChem (CID 89338966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).