[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate

C33H41ClF2N2O6S — CID 134503735

IUPAC[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate
SMILESC/C=C\C1(C)/C(=C\C=O)[C@@H](F)CC2C3CC[C@](ON(C)c4ccc(Cl)cc4)(C(=O)COC(=O)C4CSCN4)C3(C)CC(O)[C@@]21F
InChIInChI=1S/C33H41ClF2N2O6S/c1-5-12-30(2)23(11-14-39)25(35)15-24-22-10-13-32(31(22,3)16-27(40)33(24,30)36,44-38(4)21-8-6-20(34)7-9-21)28(41)17-43-29(42)26-18-45-19-37-26/h5-9,11-12,14,22,24-27,37,40H,10,13,15-19H2,1-4H3/b12-5-,23-11-/t22?,24?,25-,26?,27?,30?,31?,32-,33-/m0/s1
InChIKeyXWRSDRLFVOITBB-QRJQDUCNSA-N
MW667.22 g/mol
LogP5.18
Rot. Bonds9

About [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate

[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate (PubChem CID 134503735) has the molecular formula C33H41ClF2N2O6S and a molecular weight of 667.22 g/mol. Its IUPAC name is [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate
PubChem CID134503735
Molecular FormulaC33H41ClF2N2O6S
Molecular Weight667.22 g/mol
Exact Mass666.23
IUPAC Name[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate
SMILESC/C=C\C1(C)/C(=C\C=O)[C@@H](F)CC2C3CC[C@](ON(C)c4ccc(Cl)cc4)(C(=O)COC(=O)C4CSCN4)C3(C)CC(O)[C@@]21F
InChIInChI=1S/C33H41ClF2N2O6S/c1-5-12-30(2)23(11-14-39)25(35)15-24-22-10-13-32(31(22,3)16-27(40)33(24,30)36,44-38(4)21-8-6-20(34)7-9-21)28(41)17-43-29(42)26-18-45-19-37-26/h5-9,11-12,14,22,24-27,37,40H,10,13,15-19H2,1-4H3/b12-5-,23-11-/t22?,24?,25-,26?,27?,30?,31?,32-,33-/m0/s1
InChIKeyXWRSDRLFVOITBB-QRJQDUCNSA-N
XLogP5.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.22
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate 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 [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate (CID 134503735) is [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate is C/C=C\C1(C)/C(=C\C=O)[C@@H](F)CC2C3CC[C@](ON(C)c4ccc(Cl)cc4)(C(=O)COC(=O)C4CSCN4)C3(C)CC(O)[C@@]21F.
What is the InChIKey of [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate?
The InChIKey is XWRSDRLFVOITBB-QRJQDUCNSA-N. The full InChI is InChI=1S/C33H41ClF2N2O6S/c1-5-12-30(2)23(11-14-39)25(35)15-24-22-10-13-32(31(22,3)16-27(40)33(24,30)36,44-38(4)21-8-6-20(34)7-9-21)28(41)17-43-29(42)26-18-45-19-37-26/h5-9,11-12,14,22,24-27,37,40H,10,13,15-19H2,1-4H3/b12-5-,23-11-/t22?,24?,25-,26?,27?,30?,31?,32-,33-/m0/s1.
What are the key properties of [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate?
[2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate has a molecular weight of 667.22 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5aR,7E,8S)-3-(4-chloro-N-methylanilino)oxy-5a,8-difluoro-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl] 1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 134503735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).