methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate

C41H62O8 — CID 163189450

About methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate

methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate (PubChem CID 163189450) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate
• PubChem CID: 163189450
• Molecular Formula: C41H62O8
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.44
• IUPAC Name: methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate
• SMILES: COC(=O)[C@@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@@H](C)/C=C3\O[C@](C)(C[C@H]31)/C1=C\C[C@@](C)(O)[C@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@H]12
• InChI: InChI=1S/C41H62O8/c1-24(2)28-21-32(42)27(5)12-10-11-25(3)20-34-31-22-40(8,48-34)29-15-17-38(6,46)36-16-18-39(7,49-36)35(44)14-13-26(4)19-30(29)41(31,23-33(28)43)37(45)47-9/h15,19-20,24-25,27-28,30-31,35-36,44,46H,10-14,16-18,21-23H2,1-9H3/b26-19+,29-15-,34-20-/t25-,27-,28+,30-,31-,35+,36-,38-,39-,40-,41-/m1/s1
• InChIKey: UGVMXCQHHHCDCW-IIDXEJBOSA-N
• XLogP: 7.21
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate?

The IUPAC name of methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate (CID 163189450) is methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate.

What is the SMILES notation for methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate?

The canonical SMILES for methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate is COC(=O)[C@@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@@H](C)/C=C3\O[C@](C)(C[C@H]31)/C1=C\C[C@@](C)(O)[C@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@H]12.

What is the InChIKey of methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate?

The InChIKey is UGVMXCQHHHCDCW-IIDXEJBOSA-N. The full InChI is InChI=1S/C41H62O8/c1-24(2)28-21-32(42)27(5)12-10-11-25(3)20-34-31-22-40(8,48-34)29-15-17-38(6,46)36-16-18-39(7,49-36)35(44)14-13-26(4)19-30(29)41(31,23-33(28)43)37(45)47-9/h15,19-20,24-25,27-28,30-31,35-36,44,46H,10-14,16-18,21-23H2,1-9H3/b26-19+,29-15-,34-20-/t25-,27-,28+,30-,31-,35+,36-,38-,39-,40-,41-/m1/s1.

What are the key properties of methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate?

methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate is sourced from PubChem (CID 163189450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).