methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

C43H66O10 — CID 162961689

About methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (PubChem CID 162961689) has the molecular formula C43H66O10 and a molecular weight of 742.99 g/mol. Its IUPAC name is methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
• PubChem CID: 162961689
• Molecular Formula: C43H66O10
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.47
• IUPAC Name: methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-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]1CC(C)=C1[C@H](O)C[C@](C)(O)[C@@H]3CC[C@](C)(O3)[C@@H](OC(C)=O)CC/C(C)=C/[C@@H]12
• InChI: InChI=1S/C43H66O10/c1-24(2)30-21-33(45)27(5)13-11-12-25(3)19-34(46)31-20-28(6)39-32(43(31,23-35(30)47)40(49)51-10)18-26(4)14-15-38(52-29(7)44)42(9)17-16-37(53-42)41(8,50)22-36(39)48/h18,24-25,27,30-32,36-38,48,50H,11-17,19-23H2,1-10H3/b26-18+/t25-,27+,30-,31+,32-,36+,37-,38-,41-,42-,43+/m0/s1
• InChIKey: IWSOEYNSWRVPRM-ZNHIONDFSA-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 (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?

The IUPAC name of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (CID 162961689) is methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.

What is the SMILES notation for methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?

The canonical SMILES for methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-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]1CC(C)=C1[C@H](O)C[C@](C)(O)[C@@H]3CC[C@](C)(O3)[C@@H](OC(C)=O)CC/C(C)=C/[C@@H]12.

What is the InChIKey of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?

The InChIKey is IWSOEYNSWRVPRM-ZNHIONDFSA-N. The full InChI is InChI=1S/C43H66O10/c1-24(2)30-21-33(45)27(5)13-11-12-25(3)19-34(46)31-20-28(6)39-32(43(31,23-35(30)47)40(49)51-10)18-26(4)14-15-38(52-29(7)44)42(9)17-16-37(53-42)41(8,50)22-36(39)48/h18,24-25,27,30-32,36-38,48,50H,11-17,19-23H2,1-10H3/b26-18+/t25-,27+,30-,31+,32-,36+,37-,38-,41-,42-,43+/m0/s1.

What are the key properties of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?

methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]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 (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-27-acetyloxy-2,4-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate is sourced from PubChem (CID 162961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).