[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate

C44H64O9 — CID 163071242

About [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate

[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate (PubChem CID 163071242) has the molecular formula C44H64O9 and a molecular weight of 736.99 g/mol. Its IUPAC name is [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
• PubChem CID: 163071242
• Molecular Formula: C44H64O9
• Molecular Weight: 736.99 g/mol
• Exact Mass: 736.46
• IUPAC Name: [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)=CCCC(C)=CC(=O)C[C@@]23C(=O)O[C@H]([C@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CCC(C)=C[C@@H]13
• InChI: InChI=1S/C44H64O9/c1-25(2)39-36(50-30(7)45)22-27(4)13-11-12-26(3)20-32(47)24-44-34-21-28(5)14-15-38(51-31(8)46)43(10)19-17-37(53-43)42(9,49)18-16-33(34)29(6)23-35(44)40(39)52-41(44)48/h13,20-21,25,34-40,49H,11-12,14-19,22-24H2,1-10H3/t34-,35-,36-,37-,38+,39-,40-,42-,43+,44-/m0/s1
• InChIKey: HJRILDWDBDXONZ-YOIPTOIVSA-N
• XLogP: 8.23
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.99
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?

The IUPAC name of [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate (CID 163071242) is [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate.

What is the SMILES notation for [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?

The canonical SMILES for [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate is CC(=O)O[C@H]1CC(C)=CCCC(C)=CC(=O)C[C@@]23C(=O)O[C@H]([C@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CCC(C)=C[C@@H]13.

What is the InChIKey of [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?

The InChIKey is HJRILDWDBDXONZ-YOIPTOIVSA-N. The full InChI is InChI=1S/C44H64O9/c1-25(2)39-36(50-30(7)45)22-27(4)13-11-12-26(3)20-32(47)24-44-34-21-28(5)14-15-38(51-31(8)46)43(10)19-17-37(53-43)42(9,49)18-16-33(34)29(6)23-35(44)40(39)52-41(44)48/h13,20-21,25,34-40,49H,11-12,14-19,22-24H2,1-10H3/t34-,35-,36-,37-,38+,39-,40-,42-,43+,44-/m0/s1.

What are the key properties of [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate?

[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate has a molecular weight of 736.99 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate is sourced from PubChem (CID 163071242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).