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

C36H50N2O3S — CID 53306555

IUPACN-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIInChI=1S/C36H50N2O3S/c1-21(2)30-37-27-15-16-35-19-36(35)26(14-13-25(35)32(27,4)20-42-30)33(5)17-24(39)29(34(33,6)18-28(36)40)22(3)38(7)31(41)23-11-9-8-10-12-23/h8-12,21-22,24-27,29,39H,13-20H2,1-7H3/t22-,24+,25-,26-,27-,29-,32-,33-,34+,35+,36+/m0/s1
InChIKeyWYTLMUZAZAXEOI-HLMAATSDSA-N
MW590.87 g/mol
LogP6.89
Rot. Bonds4

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

N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide (PubChem CID 53306555) has the molecular formula C36H50N2O3S and a molecular weight of 590.87 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide
PubChem CID53306555
Molecular FormulaC36H50N2O3S
Molecular Weight590.87 g/mol
Exact Mass590.35
IUPAC NameN-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIInChI=1S/C36H50N2O3S/c1-21(2)30-37-27-15-16-35-19-36(35)26(14-13-25(35)32(27,4)20-42-30)33(5)17-24(39)29(34(33,6)18-28(36)40)22(3)38(7)31(41)23-11-9-8-10-12-23/h8-12,21-22,24-27,29,39H,13-20H2,1-7H3/t22-,24+,25-,26-,27-,29-,32-,33-,34+,35+,36+/m0/s1
InChIKeyWYTLMUZAZAXEOI-HLMAATSDSA-N
XLogP6.89
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide (CID 53306555) is N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide is CC(C)C1=N[C@H]2CC[C@]34C[C@@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1.
What is the InChIKey of N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide?
The InChIKey is WYTLMUZAZAXEOI-HLMAATSDSA-N. The full InChI is InChI=1S/C36H50N2O3S/c1-21(2)30-37-27-15-16-35-19-36(35)26(14-13-25(35)32(27,4)20-42-30)33(5)17-24(39)29(34(33,6)18-28(36)40)22(3)38(7)31(41)23-11-9-8-10-12-23/h8-12,21-22,24-27,29,39H,13-20H2,1-7H3/t22-,24+,25-,26-,27-,29-,32-,33-,34+,35+,36+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide?
N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide has a molecular weight of 590.87 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 53306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).