methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate

C41H64O9 — CID 162957310

About methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate

methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate (PubChem CID 162957310) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate
• PubChem CID: 162957310
• Molecular Formula: C41H64O9
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.46
• IUPAC Name: methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-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]1[C@H]1C=C(C)CC[C@H](O)[C@@]3(C)CC[C@@H](O3)[C@@](C)(O)C[C@@H](O)C1=C(C)C2
• InChI: InChI=1S/C41H64O9/c1-23(2)28-19-30(42)26(5)12-10-11-24(3)18-31(43)37-29-17-25(4)13-14-34(46)40(8)16-15-35(50-40)39(7,48)21-33(45)36(29)27(6)20-41(37,22-32(28)44)38(47)49-9/h17,23-24,26,28-29,33-35,37,45-46,48H,10-16,18-22H2,1-9H3/t24-,26+,28-,29-,33+,34-,35+,37+,39-,40+,41+/m0/s1
• InChIKey: LEGYIXWWVVKHLG-YDFUQWORSA-N
• XLogP: 6.24
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
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 (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate?

The IUPAC name of methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate (CID 162957310) is methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate.

What is the SMILES notation for methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate?

The canonical SMILES for methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-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]1[C@H]1C=C(C)CC[C@H](O)[C@@]3(C)CC[C@@H](O3)[C@@](C)(O)C[C@@H](O)C1=C(C)C2.

What is the InChIKey of methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate?

The InChIKey is LEGYIXWWVVKHLG-YDFUQWORSA-N. The full InChI is InChI=1S/C41H64O9/c1-23(2)28-19-30(42)26(5)12-10-11-24(3)18-31(43)37-29-17-25(4)13-14-34(46)40(8)16-15-35(50-40)39(7,48)21-33(45)36(29)27(6)20-41(37,22-32(28)44)38(47)49-9/h17,23-24,26,28-29,33-35,37,45-46,48H,10-16,18-22H2,1-9H3/t24-,26+,28-,29-,33+,34-,35+,37+,39-,40+,41+/m0/s1.

What are the key properties of methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate?

methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate has a molecular weight of 700.95 g/mol, XLogP of 6.24, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,27S,28R)-2,4,27-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate is sourced from PubChem (CID 162957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).