3,11-dibenzyl-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

C58H76O7S2 — CID 163076357

IUPAC3,11-dibenzyl-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
SMILESCC12CCC(SSCC(Cc3ccccc3)C1)C1CCC(Cc3ccccc3)CC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1
InChIInChI=1S/C58H76O7S2/c1-53-27-22-47(67-66-38-43(34-53)32-40-15-8-5-9-16-40)45-20-19-41(31-39-13-6-4-7-14-39)35-56(45)26-12-25-54(2)36-46(65-52(56)62)51-55(3,44-17-10-11-18-44)29-24-49(60)58(51,48(59)23-28-53)57(54,63)30-21-42-33-50(61)64-37-42/h4-9,13-16,33,41,43-49,51,59-60,63H,10-11,17-24,26-32,34-38H2,1-3H3
InChIKeyKPNPXRWTOGYWEP-UHFFFAOYSA-N
MW949.37 g/mol
LogP11.26
Rot. Bonds8

About 3,11-dibenzyl-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

3,11-dibenzyl-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 163076357) has the molecular formula C58H76O7S2 and a molecular weight of 949.37 g/mol. Its IUPAC name is 3,11-dibenzyl-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 Name3,11-dibenzyl-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 CID163076357
Molecular FormulaC58H76O7S2
Molecular Weight949.37 g/mol
Exact Mass948.50
IUPAC Name3,11-dibenzyl-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
SMILESCC12CCC(SSCC(Cc3ccccc3)C1)C1CCC(Cc3ccccc3)CC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1
InChIInChI=1S/C58H76O7S2/c1-53-27-22-47(67-66-38-43(34-53)32-40-15-8-5-9-16-40)45-20-19-41(31-39-13-6-4-7-14-39)35-56(45)26-12-25-54(2)36-46(65-52(56)62)51-55(3,44-17-10-11-18-44)29-24-49(60)58(51,48(59)23-28-53)57(54,63)30-21-42-33-50(61)64-37-42/h4-9,13-16,33,41,43-49,51,59-60,63H,10-11,17-24,26-32,34-38H2,1-3H3
InChIKeyKPNPXRWTOGYWEP-UHFFFAOYSA-N
XLogP11.26
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.37
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,11-dibenzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-dibenzyl-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 3,11-dibenzyl-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 163076357) is 3,11-dibenzyl-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 3,11-dibenzyl-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 3,11-dibenzyl-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)C1CCC(Cc3ccccc3)CC13CC#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 3,11-dibenzyl-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 KPNPXRWTOGYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76O7S2/c1-53-27-22-47(67-66-38-43(34-53)32-40-15-8-5-9-16-40)45-20-19-41(31-39-13-6-4-7-14-39)35-56(45)26-12-25-54(2)36-46(65-52(56)62)51-55(3,44-17-10-11-18-44)29-24-49(60)58(51,48(59)23-28-53)57(54,63)30-21-42-33-50(61)64-37-42/h4-9,13-16,33,41,43-49,51,59-60,63H,10-11,17-24,26-32,34-38H2,1-3H3.
What are the key properties of 3,11-dibenzyl-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?
3,11-dibenzyl-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 949.37 g/mol, XLogP of 11.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibenzyl-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 163076357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).