carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C45H54N4O8 — CID 161264382

About carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 161264382) has the molecular formula C45H54N4O8 and a molecular weight of 778.95 g/mol. Its IUPAC name is carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 161264382
• Molecular Formula: C45H54N4O8
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.39
• IUPAC Name: carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C)(c1cc3c(cc1CO)N(C)C1[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]1(O)C(=O)OC)[C@H]34)C2.O=C=O
• InChI: InChI=1S/C44H54N4O6.CO2/c1-7-27-18-28-21-41(4,36-31(24-47(22-27)23-28)30-12-9-10-13-34(30)45-36)32-20-33-35(19-29(32)25-49)46(5)38-43(33)15-17-48-16-11-14-42(8-2,37(43)48)39(54-26(3)50)44(38,52)40(51)53-6;2-1-3/h9-14,18-20,28,37-39,45,49,52H,7-8,15-17,21-25H2,1-6H3;/t28?,37-,38?,39+,41+,42+,43+,44-;/m0./s1
• InChIKey: VCZBESNREIGBBS-METCKJIRSA-N
• XLogP: 4.50
• TPSA: 152.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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 carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The IUPAC name of carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 161264382) is carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

What is the SMILES notation for carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The canonical SMILES for carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C)(c1cc3c(cc1CO)N(C)C1[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]1(O)C(=O)OC)[C@H]34)C2.O=C=O.

What is the InChIKey of carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The InChIKey is VCZBESNREIGBBS-METCKJIRSA-N. The full InChI is InChI=1S/C44H54N4O6.CO2/c1-7-27-18-28-21-41(4,36-31(24-47(22-27)23-28)30-12-9-10-13-34(30)45-36)32-20-33-35(19-29(32)25-49)46(5)38-43(33)15-17-48-16-11-14-42(8-2,37(43)48)39(54-26(3)50)44(38,52)40(51)53-6;2-1-3/h9-14,18-20,28,37-39,45,49,52H,7-8,15-17,21-25H2,1-6H3;/t28?,37-,38?,39+,41+,42+,43+,44-;/m0./s1.

What are the key properties of carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 778.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12R)-16-ethyl-12-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 161264382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).