methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate

C41H62O9 — CID 162800976

About methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate

methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate (PubChem CID 162800976) has the molecular formula C41H62O9 and a molecular weight of 698.94 g/mol. Its IUPAC name is methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate
• PubChem CID: 162800976
• Molecular Formula: C41H62O9
• Molecular Weight: 698.94 g/mol
• Exact Mass: 698.44
• IUPAC Name: methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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]1CC(C)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@](C)(O)C(=O)CC/C(C)=C\[C@H]12)O3
• InChI: InChI=1S/C41H62O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,21-33(28)44)38(46)49-9)17-25(4)13-14-35(45)39(7,47)16-15-36-40(8,48)22-34(37)50-36/h17,23-24,26,28-30,34,36,47-48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34+,36+,39+,40-,41+/m1/s1
• InChIKey: IUFADCFIPUMBSM-DTONKYKRSA-N
• XLogP: 6.45
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.94
LogP ≤ 5	6.45
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,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?

The IUPAC name of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate (CID 162800976) is methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate.

What is the SMILES notation for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?

The canonical SMILES for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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]1CC(C)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@](C)(O)C(=O)CC/C(C)=C\[C@H]12)O3.

What is the InChIKey of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?

The InChIKey is IUFADCFIPUMBSM-DTONKYKRSA-N. The full InChI is InChI=1S/C41H62O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,21-33(28)44)38(46)49-9)17-25(4)13-14-35(45)39(7,47)16-15-36-40(8,48)22-34(37)50-36/h17,23-24,26,28-30,34,36,47-48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34+,36+,39+,40-,41+/m1/s1.

What are the key properties of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?

methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate has a molecular weight of 698.94 g/mol, XLogP of 6.45, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25S,28S,29R)-25,29-dihydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate is sourced from PubChem (CID 162800976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).