methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate

C41H60O9 — CID 177388000

About methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate

methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate (PubChem CID 177388000) has the molecular formula C41H60O9 and a molecular weight of 696.92 g/mol. Its IUPAC name is methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate
• PubChem CID: 177388000
• Molecular Formula: C41H60O9
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.42
• IUPAC Name: methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate
• SMILES: COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C/CC/C(C)=C/C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3
• InChI: InChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h12,17-18,23,28,30-31,35-37,45,47-48H,10-11,13-16,19-22H2,1-9H3/b24-18+,25-17-,26-12+/t28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1
• InChIKey: YWSCHMMHSRZNFA-WMUDTKCCSA-N
• XLogP: 6.09
• 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	696.92
LogP ≤ 5	6.09
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,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate?

The IUPAC name of methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate (CID 177388000) is methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate.

What is the SMILES notation for methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate?

The canonical SMILES for methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C/CC/C(C)=C/C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3.

What is the InChIKey of methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate?

The InChIKey is YWSCHMMHSRZNFA-WMUDTKCCSA-N. The full InChI is InChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h12,17-18,23,28,30-31,35-37,45,47-48H,10-11,13-16,19-22H2,1-9H3/b24-18+,25-17-,26-12+/t28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1.

What are the key properties of methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate?

methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate has a molecular weight of 696.92 g/mol, XLogP of 6.09, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-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-5,10,14,23-tetraene-21-carboxylate is sourced from PubChem (CID 177388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).