11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one

C51H70O7S2 — CID 162945688

About 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one

11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one (PubChem CID 162945688) has the molecular formula C51H70O7S2 and a molecular weight of 859.25 g/mol. Its IUPAC name is 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one.

Molecular Properties

• Compound Name: 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
• PubChem CID: 162945688
• Molecular Formula: C51H70O7S2
• Molecular Weight: 859.25 g/mol
• Exact Mass: 858.46
• IUPAC Name: 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
• SMILES: CC12CCC(SSCC(Cc3ccccc3)C1)C1CCCCC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1
• InChI: InChI=1S/C51H70O7S2/c1-46-24-18-40(60-59-33-36(30-46)28-34-12-5-4-6-13-34)38-16-9-10-22-49(38)23-11-21-47(2)31-39(58-45(49)55)44-48(3,37-14-7-8-15-37)26-20-42(53)51(44,41(52)19-25-46)50(47,56)27-17-35-29-43(54)57-32-35/h4-6,12-13,29,36-42,44,52-53,56H,7-10,14-20,22-28,30-33H2,1-3H3
• InChIKey: PFQMFAVWFGNZIH-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.25
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?

The IUPAC name of 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one (CID 162945688) is 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one.

What is the SMILES notation for 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?

The canonical SMILES for 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one is CC12CCC(SSCC(Cc3ccccc3)C1)C1CCCCC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1.

What is the InChIKey of 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?

The InChIKey is PFQMFAVWFGNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70O7S2/c1-46-24-18-40(60-59-33-36(30-46)28-34-12-5-4-6-13-34)38-16-9-10-22-49(38)23-11-21-47(2)31-39(58-45(49)55)44-48(3,37-14-7-8-15-37)26-20-42(53)51(44,41(52)19-25-46)50(47,56)27-17-35-29-43(54)57-32-35/h4-6,12-13,29,36-42,44,52-53,56H,7-10,14-20,22-28,30-33H2,1-3H3.

What are the key properties of 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?

11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one has a molecular weight of 859.25 g/mol, XLogP of 9.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one is sourced from PubChem (CID 162945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).