20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione

C58H72N2O11 — CID 163102721

IUPAC20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5C=CC(C6CNCN6)CC5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C58H72N2O11/c1-52(2)46-45(63)47(64)57-40-27-34(26-33-10-5-4-6-11-33)13-14-36(40)12-9-23-56(39-20-25-67-43(39)28-38(42(62)30-61)35-15-17-37(18-16-35)41-29-59-32-60-41)53(3,58(57)48(69-58)49(65)70-56)24-19-44(57)55(46)31-68-51(66)54(50(55)71-52)21-7-8-22-54/h4-6,10-11,15,17,20,25,34-38,40-42,44,46-48,50,59-62,64H,7-8,13-14,16,18-19,21-24,26-32H2,1-3H3
InChIKeyQDBGAKKBIOVTKM-UHFFFAOYSA-N
MW973.22 g/mol
LogP5.71
Rot. Bonds9

About 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione

20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione (PubChem CID 163102721) has the molecular formula C58H72N2O11 and a molecular weight of 973.22 g/mol. Its IUPAC name is 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione.

Molecular Properties

Compound Name20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
PubChem CID163102721
Molecular FormulaC58H72N2O11
Molecular Weight973.22 g/mol
Exact Mass972.51
IUPAC Name20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5C=CC(C6CNCN6)CC5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C58H72N2O11/c1-52(2)46-45(63)47(64)57-40-27-34(26-33-10-5-4-6-11-33)13-14-36(40)12-9-23-56(39-20-25-67-43(39)28-38(42(62)30-61)35-15-17-37(18-16-35)41-29-59-32-60-41)53(3,58(57)48(69-58)49(65)70-56)24-19-44(57)55(46)31-68-51(66)54(50(55)71-52)21-7-8-22-54/h4-6,10-11,15,17,20,25,34-38,40-42,44,46-48,50,59-62,64H,7-8,13-14,16,18-19,21-24,26-32H2,1-3H3
InChIKeyQDBGAKKBIOVTKM-UHFFFAOYSA-N
XLogP5.71
TPSA189.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.22
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?
The IUPAC name of 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione (CID 163102721) is 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione.
What is the SMILES notation for 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?
The canonical SMILES for 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione is CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5C=CC(C6CNCN6)CC5)OC(=O)C5OC51C4(C)CCC32.
What is the InChIKey of 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?
The InChIKey is QDBGAKKBIOVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N2O11/c1-52(2)46-45(63)47(64)57-40-27-34(26-33-10-5-4-6-11-33)13-14-36(40)12-9-23-56(39-20-25-67-43(39)28-38(42(62)30-61)35-15-17-37(18-16-35)41-29-59-32-60-41)53(3,58(57)48(69-58)49(65)70-56)24-19-44(57)55(46)31-68-51(66)54(50(55)71-52)21-7-8-22-54/h4-6,10-11,15,17,20,25,34-38,40-42,44,46-48,50,59-62,64H,7-8,13-14,16,18-19,21-24,26-32H2,1-3H3.
What are the key properties of 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?
20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione has a molecular weight of 973.22 g/mol, XLogP of 5.71, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione is sourced from PubChem (CID 163102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).