methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate

C41H62O8 — CID 102054998

About methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate

methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate (PubChem CID 102054998) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate
• PubChem CID: 102054998
• Molecular Formula: C41H62O8
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.44
• IUPAC Name: methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-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)[C@H](CC/C(C)=C/[C@@H]12)O3
• InChI: InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17+/t24-,26+,29-,30+,31-,35+,36-,37+,40-,41+/m0/s1
• InChIKey: JXKZNYNPSVPPHD-RKESNKDKSA-N
• XLogP: 7.05
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate?

The IUPAC name of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate (CID 102054998) is methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate.

What is the SMILES notation for methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate?

The canonical SMILES for methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-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)[C@H](CC/C(C)=C/[C@@H]12)O3.

What is the InChIKey of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate?

The InChIKey is JXKZNYNPSVPPHD-RKESNKDKSA-N. The full InChI is InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17+/t24-,26+,29-,30+,31-,35+,36-,37+,40-,41+/m0/s1.

What are the key properties of methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate?

methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.05, 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,23Z,27S)-2,4-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-5,23,28-triene-21-carboxylate is sourced from PubChem (CID 102054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).