methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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

C41H63ClO8 — CID 162864879

About methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 162864879) has the molecular formula C41H63ClO8 and a molecular weight of 719.40 g/mol. Its IUPAC name is methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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: 162864879
• Molecular Formula: C41H63ClO8
• Molecular Weight: 719.40 g/mol
• Exact Mass: 718.42
• IUPAC Name: methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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](Cl)CCC(C)=C[C@@H]12
• InChI: InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-35(42)40(8)16-15-36(50-40)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3/t24-,26+,28-,29+,30-,34+,35-,36+,39-,40-,41+/m0/s1
• InChIKey: OAZCZMDHKJUCJE-BIEMJROWSA-N
• XLogP: 7.49
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.40
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 162864879) is methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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](Cl)CCC(C)=C[C@@H]12.

What is the InChIKey of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 OAZCZMDHKJUCJE-BIEMJROWSA-N. The full InChI is InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-35(42)40(8)16-15-36(50-40)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3/t24-,26+,28-,29+,30-,34+,35-,36+,39-,40-,41+/m0/s1.

What are the key properties of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 719.40 g/mol, XLogP of 7.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,27S,28S)-27-chloro-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 162864879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).