1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one

C41H55NO8 — CID 162837279

IUPAC1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@]1(O)CC=C[C@H]2C[C@@H]3C(=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@]3(O)CC[C@H]1[C@@]23CCc1cc(O)cc(N2CCCC2=O)c1
InChIInChI=1S/C41H55NO8/c1-22(2)23(3)36-37(50-36)40(48)11-5-7-25-17-28-29(19-31(44)30-20-32(45)33(46)21-38(28,30)4)41(49)13-10-34(40)39(25,41)12-9-24-15-26(18-27(43)16-24)42-14-6-8-35(42)47/h5,7,15-16,18-19,22-23,25,28,30,32-34,36-37,43,45-46,48-49H,6,8-14,17,20-21H2,1-4H3/t23-,25+,28-,30-,32-,33+,34+,36-,37-,38-,39-,40+,41+/m1/s1
InChIKeyPUBBVZXGMBISNE-IKCJOCJESA-N
MW689.89 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one

1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 162837279) has the molecular formula C41H55NO8 and a molecular weight of 689.89 g/mol. Its IUPAC name is 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one
PubChem CID162837279
Molecular FormulaC41H55NO8
Molecular Weight689.89 g/mol
Exact Mass689.39
IUPAC Name1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@]1(O)CC=C[C@H]2C[C@@H]3C(=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@]3(O)CC[C@H]1[C@@]23CCc1cc(O)cc(N2CCCC2=O)c1
InChIInChI=1S/C41H55NO8/c1-22(2)23(3)36-37(50-36)40(48)11-5-7-25-17-28-29(19-31(44)30-20-32(45)33(46)21-38(28,30)4)41(49)13-10-34(40)39(25,41)12-9-24-15-26(18-27(43)16-24)42-14-6-8-35(42)47/h5,7,15-16,18-19,22-23,25,28,30,32-34,36-37,43,45-46,48-49H,6,8-14,17,20-21H2,1-4H3/t23-,25+,28-,30-,32-,33+,34+,36-,37-,38-,39-,40+,41+/m1/s1
InChIKeyPUBBVZXGMBISNE-IKCJOCJESA-N
XLogP4.61
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.89
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one (CID 162837279) is 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one is CC(C)[C@@H](C)[C@H]1O[C@H]1[C@]1(O)CC=C[C@H]2C[C@@H]3C(=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@]3(O)CC[C@H]1[C@@]23CCc1cc(O)cc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is PUBBVZXGMBISNE-IKCJOCJESA-N. The full InChI is InChI=1S/C41H55NO8/c1-22(2)23(3)36-37(50-36)40(48)11-5-7-25-17-28-29(19-31(44)30-20-32(45)33(46)21-38(28,30)4)41(49)13-10-34(40)39(25,41)12-9-24-15-26(18-27(43)16-24)42-14-6-8-35(42)47/h5,7,15-16,18-19,22-23,25,28,30,32-34,36-37,43,45-46,48-49H,6,8-14,17,20-21H2,1-4H3/t23-,25+,28-,30-,32-,33+,34+,36-,37-,38-,39-,40+,41+/m1/s1.
What are the key properties of 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one?
1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 689.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-5-[2-[(1S,5S,7R,8S,10R,11S,13R,17S,18S,21R)-1,7,8,17-tetrahydroxy-10-methyl-17-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-4-oxo-21-pentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,14-dienyl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 162837279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).