carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate

C95H120N8O14 — CID 160985076

About carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate

carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate (PubChem CID 160985076) has the molecular formula C95H120N8O14 and a molecular weight of 1598.05 g/mol. Its IUPAC name is carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate
• PubChem CID: 160985076
• Molecular Formula: C95H120N8O14
• Molecular Weight: 1598.05 g/mol
• Exact Mass: 1596.89
• IUPAC Name: carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate
• SMILES: C.CCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=C[C@@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(C)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.O=C=O
• InChI: InChI=1S/C46H58N4O5.C25H32N2O5.C22H26N2O2.CO2.CH4/c1-9-30-22-31-24-43(6,38-32(14-18-49(25-30)26-31)33-20-27(3)12-13-36(33)47-38)34-23-35-37(21-28(34)4)48(7)40-45(35)16-19-50-17-11-15-44(10-2,39(45)50)41(55-29(5)51)46(40,53)42(52)54-8;1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-15(2)14-18(17)26(4)20(24)25(30,22(29)31-5)21(23)32-16(3)28;1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;2-1-3;/h11-13,15,20-23,31,39-41,47,53H,9-10,14,16-19,24-26H2,1-8H3;7-10,14,19-21,30H,6,11-13H2,1-5H3;5-6,9-10,14,20,23H,4,7-8,11-12H2,1-3H3;;1H4/t31-,39-,40?,41+,43+,44+,45+,46-;19-,20?,21+,23+,24+,25-;;;/m00.../s1
• InChIKey: SZZZGPHARHRXTG-YLSJXVOUSA-N
• XLogP: 11.73
• TPSA: 257.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.05
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate?

The IUPAC name of carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate (CID 160985076) is carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate.

What is the SMILES notation for carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate?

The canonical SMILES for carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate is C.CCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(=O)OC)(C2)C13.CCC1=C[C@@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(C)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.O=C=O.

What is the InChIKey of carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate?

The InChIKey is SZZZGPHARHRXTG-YLSJXVOUSA-N. The full InChI is InChI=1S/C46H58N4O5.C25H32N2O5.C22H26N2O2.CO2.CH4/c1-9-30-22-31-24-43(6,38-32(14-18-49(25-30)26-31)33-20-27(3)12-13-36(33)47-38)34-23-35-37(21-28(34)4)48(7)40-45(35)16-19-50-17-11-15-44(10-2,39(45)50)41(55-29(5)51)46(40,53)42(52)54-8;1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-15(2)14-18(17)26(4)20(24)25(30,22(29)31-5)21(23)32-16(3)28;1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;2-1-3;/h11-13,15,20-23,31,39-41,47,53H,9-10,14,16-19,24-26H2,1-8H3;7-10,14,19-21,30H,6,11-13H2,1-5H3;5-6,9-10,14,20,23H,4,7-8,11-12H2,1-3H3;;1H4/t31-,39-,40?,41+,43+,44+,45+,46-;19-,20?,21+,23+,24+,25-;;;/m00.../s1.

What are the key properties of carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate?

carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate has a molecular weight of 1598.05 g/mol, XLogP of 11.73, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;methane;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate is sourced from PubChem (CID 160985076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).