methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate

C43H66O10 — CID 73091281

About methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate

methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate (PubChem CID 73091281) has the molecular formula C43H66O10 and a molecular weight of 742.99 g/mol. Its IUPAC name is methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate
• PubChem CID: 73091281
• Molecular Formula: C43H66O10
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.47
• IUPAC Name: methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate
• SMILES: COC(=O)C12CC(=O)C(C(C)C)CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1CC(OC(C)=O)C(C)(O)C3CCC(C)(O)C(CCC(C)=CC12)O3
• InChI: InChI=1S/C43H66O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h18,24-25,27,30,32-33,37-39,49-50H,11-17,19-23H2,1-10H3
• InChIKey: UROKSVWMMOVQRB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.99
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate?

The IUPAC name of methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate (CID 73091281) is methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate.

What is the SMILES notation for methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate?

The canonical SMILES for methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate is COC(=O)C12CC(=O)C(C(C)C)CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1CC(OC(C)=O)C(C)(O)C3CCC(C)(O)C(CCC(C)=CC12)O3.

What is the InChIKey of methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate?

The InChIKey is UROKSVWMMOVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h18,24-25,27,30,32-33,37-39,49-50H,11-17,19-23H2,1-10H3.

What are the key properties of methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate?

methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate has a molecular weight of 742.99 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetyloxy-2,28-dihydroxy-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-5,23-diene-21-carboxylate is sourced from PubChem (CID 73091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).