(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C37H51F3N2O2S — CID 53304513

IUPAC(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIInChI=1S/C37H51F3N2O2S/c1-21(2)31-41-28-14-15-35-19-36(35)27(13-12-26(35)32(28,4)20-45-31)33(5)16-25(43)30(34(33,6)17-29(36)44)22(3)42(7)18-23-8-10-24(11-9-23)37(38,39)40/h8-11,21-22,25-28,30,43H,12-20H2,1-7H3/t22-,25+,26-,27-,28-,30-,32-,33-,34+,35+,36+/m0/s1
InChIKeyAGHZIEXSJDHZPW-DUOLUXLKSA-N
MW644.89 g/mol
LogP8.26
Rot. Bonds5

About (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 53304513) has the molecular formula C37H51F3N2O2S and a molecular weight of 644.89 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID53304513
Molecular FormulaC37H51F3N2O2S
Molecular Weight644.89 g/mol
Exact Mass644.36
IUPAC Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIInChI=1S/C37H51F3N2O2S/c1-21(2)31-41-28-14-15-35-19-36(35)27(13-12-26(35)32(28,4)20-45-31)33(5)16-25(43)30(34(33,6)17-29(36)44)22(3)42(7)18-23-8-10-24(11-9-23)37(38,39)40/h8-11,21-22,25-28,30,43H,12-20H2,1-7H3/t22-,25+,26-,27-,28-,30-,32-,33-,34+,35+,36+/m0/s1
InChIKeyAGHZIEXSJDHZPW-DUOLUXLKSA-N
XLogP8.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-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 (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 53304513) is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is CC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1.
What is the InChIKey of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is AGHZIEXSJDHZPW-DUOLUXLKSA-N. The full InChI is InChI=1S/C37H51F3N2O2S/c1-21(2)31-41-28-14-15-35-19-36(35)27(13-12-26(35)32(28,4)20-45-31)33(5)16-25(43)30(34(33,6)17-29(36)44)22(3)42(7)18-23-8-10-24(11-9-23)37(38,39)40/h8-11,21-22,25-28,30,43H,12-20H2,1-7H3/t22-,25+,26-,27-,28-,30-,32-,33-,34+,35+,36+/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 644.89 g/mol, XLogP of 8.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 53304513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).