N-[(1S)-1-[(1R,3R,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-methylacetamide

C31H48N2O3S — CID 54582403

IUPACN-[(1S)-1-[(1R,3R,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-methylacetamide
SMILESCC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIInChI=1S/C31H48N2O3S/c1-17(2)26-32-23-11-12-30-15-31(30)22(10-9-21(30)27(23,5)16-37-26)28(6)13-20(35)25(18(3)33(8)19(4)34)29(28,7)14-24(31)36/h17-18,20-23,25,35H,9-16H2,1-8H3/t18-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyUSMPQJQUGATUJU-FPIMZWEASA-N
MW528.80 g/mol
LogP5.59
Rot. Bonds3

About N-[(1S)-1-[(1R,3R,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-methylacetamide

N-[(1S)-1-[(1R,3R,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-methylacetamide (PubChem CID 54582403) has the molecular formula C31H48N2O3S and a molecular weight of 528.80 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,3R,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-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,3R,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-methylacetamide
PubChem CID54582403
Molecular FormulaC31H48N2O3S
Molecular Weight528.80 g/mol
Exact Mass528.34
IUPAC NameN-[(1S)-1-[(1R,3R,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-methylacetamide
SMILESCC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIInChI=1S/C31H48N2O3S/c1-17(2)26-32-23-11-12-30-15-31(30)22(10-9-21(30)27(23,5)16-37-26)28(6)13-20(35)25(18(3)33(8)19(4)34)29(28,7)14-24(31)36/h17-18,20-23,25,35H,9-16H2,1-8H3/t18-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyUSMPQJQUGATUJU-FPIMZWEASA-N
XLogP5.59
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(1R,3R,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-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,3R,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-methylacetamide?
The IUPAC name of N-[(1S)-1-[(1R,3R,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-methylacetamide (CID 54582403) is N-[(1S)-1-[(1R,3R,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-methylacetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,3R,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-methylacetamide?
The canonical SMILES for N-[(1S)-1-[(1R,3R,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-methylacetamide is CC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C.
What is the InChIKey of N-[(1S)-1-[(1R,3R,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-methylacetamide?
The InChIKey is USMPQJQUGATUJU-FPIMZWEASA-N. The full InChI is InChI=1S/C31H48N2O3S/c1-17(2)26-32-23-11-12-30-15-31(30)22(10-9-21(30)27(23,5)16-37-26)28(6)13-20(35)25(18(3)33(8)19(4)34)29(28,7)14-24(31)36/h17-18,20-23,25,35H,9-16H2,1-8H3/t18-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,3R,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-methylacetamide?
N-[(1S)-1-[(1R,3R,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-methylacetamide has a molecular weight of 528.80 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,3R,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-methylacetamide is sourced from PubChem (CID 54582403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).