methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate

C42H66O9 — CID 163107943

About methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate

methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate (PubChem CID 163107943) has the molecular formula C42H66O9 and a molecular weight of 714.98 g/mol. Its IUPAC name is methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate
• PubChem CID: 163107943
• Molecular Formula: C42H66O9
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.47
• IUPAC Name: methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate
• SMILES: COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1C[C@@](C)(OC)/C1=C/C[C@@](C)(O)[C@@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3
• InChI: InChI=1S/C42H66O9/c1-25(2)29-22-33(43)28(5)13-11-12-26(3)21-34(44)32-23-41(8,50-10)30-16-18-39(6,47)37-17-19-40(7,48)36(51-37)15-14-27(4)20-31(30)42(32,24-35(29)45)38(46)49-9/h16,20,25-26,28-29,31-32,36-37,47-48H,11-15,17-19,21-24H2,1-10H3/b27-20-,30-16+/t26-,28+,29-,31-,32+,36-,37-,39+,40-,41+,42-/m0/s1
• InChIKey: CPEUDKZFDHNRNV-HYQVAMSFSA-N
• XLogP: 6.90
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate?

The IUPAC name of methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate (CID 163107943) is methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate.

What is the SMILES notation for methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate?

The canonical SMILES for methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1C[C@@](C)(OC)/C1=C/C[C@@](C)(O)[C@@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3.

What is the InChIKey of methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate?

The InChIKey is CPEUDKZFDHNRNV-HYQVAMSFSA-N. The full InChI is InChI=1S/C42H66O9/c1-25(2)29-22-33(43)28(5)13-11-12-26(3)21-34(44)32-23-41(8,50-10)30-16-18-39(6,47)37-17-19-40(7,48)36(51-37)15-14-27(4)20-31(30)42(32,24-35(29)45)38(46)49-9/h16,20,25-26,28-29,31-32,36-37,47-48H,11-15,17-19,21-24H2,1-10H3/b27-20-,30-16+/t26-,28+,29-,31-,32+,36-,37-,39+,40-,41+,42-/m0/s1.

What are the key properties of methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate?

methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate has a molecular weight of 714.98 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4Z,6R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,28-dihydroxy-6-methoxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,23-diene-21-carboxylate is sourced from PubChem (CID 163107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).