[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine

C80H110F6N8O14 — CID 162045964

About [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine

[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine (PubChem CID 162045964) has the molecular formula C80H110F6N8O14 and a molecular weight of 1521.79 g/mol. Its IUPAC name is [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine.

Molecular Properties

• Compound Name: [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine
• PubChem CID: 162045964
• Molecular Formula: C80H110F6N8O14
• Molecular Weight: 1521.79 g/mol
• Exact Mass: 1520.80
• IUPAC Name: [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine
• SMILES: C.CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)OCC(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF
• InChI: InChI=1S/C50H65N5O8.C29H41N3O6.CH4.3F2/c1-9-32-22-33-25-49(45(57)61-8,41-35(16-20-54(26-32)27-33)34-14-11-12-15-38(34)52-41)37-23-36-39(24-40(37)60-7)53(6)43-48(36)18-21-55-19-13-17-47(10-2,42(48)55)44(63-31(5)56)50(43,59)29-51-46(58)62-28-30(3)4;1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-30-26(34)37-16-18(2)3;;3*1-2/h11-15,17,22-24,30,33,42-44,52,59H,9-10,16,18-21,25-29H2,1-8H3,(H,51,58);8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);1H4;;;/t33-,42-,43+,44+,47+,48+,49-,50-;23-,24+,25+,27+,28+,29-;;;;/m00..../s1
• InChIKey: YXWSOSJCRHBCQT-YGQKYCJRSA-N
• XLogP: 12.01
• TPSA: 246.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.79
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine?

The IUPAC name of [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine (CID 162045964) is [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine.

What is the SMILES notation for [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine?

The canonical SMILES for [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine is C.CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)OCC(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.

What is the InChIKey of [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine?

The InChIKey is YXWSOSJCRHBCQT-YGQKYCJRSA-N. The full InChI is InChI=1S/C50H65N5O8.C29H41N3O6.CH4.3F2/c1-9-32-22-33-25-49(45(57)61-8,41-35(16-20-54(26-32)27-33)34-14-11-12-15-38(34)52-41)37-23-36-39(24-40(37)60-7)53(6)43-48(36)18-21-55-19-13-17-47(10-2,42(48)55)44(63-31(5)56)50(43,59)29-51-46(58)62-28-30(3)4;1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-30-26(34)37-16-18(2)3;;3*1-2/h11-15,17,22-24,30,33,42-44,52,59H,9-10,16,18-21,25-29H2,1-8H3,(H,51,58);8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);1H4;;;/t33-,42-,43+,44+,47+,48+,49-,50-;23-,24+,25+,27+,28+,29-;;;;/m00..../s1.

What are the key properties of [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine?

[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine has a molecular weight of 1521.79 g/mol, XLogP of 12.01, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methane;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropoxycarbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;molecular fluorine is sourced from PubChem (CID 162045964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).