dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate

C43H46O8 — CID 10394889

About dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate

dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate (PubChem CID 10394889) has the molecular formula C43H46O8 and a molecular weight of 690.83 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate
• PubChem CID: 10394889
• Molecular Formula: C43H46O8
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.32
• IUPAC Name: dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate
• SMILES: COC[C@@]12[C@@H]3[C@@H]([C@@H]4C[C@H]3c3c4c(OC)c4cc5ccccc5cc4c3OC)[C@]1(COC)[C@H]1C[C@@H]2[C@H]2[C@@H]1[C@]1(C(=O)OC)[C@H]3C=C[C@H](C3)[C@]21C(=O)OC
• InChI: InChI=1S/C43H46O8/c1-46-18-40-28-17-29(35-34(28)42(38(44)50-5)22-11-12-23(15-22)43(35,42)39(45)51-6)41(40,19-47-2)33-27-16-26(32(33)40)30-31(27)37(49-4)25-14-21-10-8-7-9-20(21)13-24(25)36(30)48-3/h7-14,22-23,26-29,32-35H,15-19H2,1-6H3/t22-,23+,26+,27-,28-,29+,32+,33-,34+,35-,40-,41+,42-,43+
• InChIKey: TXBSIGWLUDIGNF-QIWRRYJASA-N
• XLogP: 6.53
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate?

The IUPAC name of dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate (CID 10394889) is dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate.

What is the SMILES notation for dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate?

The canonical SMILES for dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate is COC[C@@]12[C@@H]3[C@@H]([C@@H]4C[C@H]3c3c4c(OC)c4cc5ccccc5cc4c3OC)[C@]1(COC)[C@H]1C[C@@H]2[C@H]2[C@@H]1[C@]1(C(=O)OC)[C@H]3C=C[C@H](C3)[C@]21C(=O)OC.

What is the InChIKey of dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate?

The InChIKey is TXBSIGWLUDIGNF-QIWRRYJASA-N. The full InChI is InChI=1S/C43H46O8/c1-46-18-40-28-17-29(35-34(28)42(38(44)50-5)22-11-12-23(15-22)43(35,42)39(45)51-6)41(40,19-47-2)33-27-16-26(32(33)40)30-31(27)37(49-4)25-14-21-10-8-7-9-20(21)13-24(25)36(30)48-3/h7-14,22-23,26-29,32-35H,15-19H2,1-6H3/t22-,23+,26+,27-,28-,29+,32+,33-,34+,35-,40-,41+,42-,43+.

What are the key properties of dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate?

dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate has a molecular weight of 690.83 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate is sourced from PubChem (CID 10394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).