(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone

C24H38N2O7S — CID 16758275

IUPAC(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone
SMILESCO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIInChI=1S/C24H38N2O7S/c1-16-8-6-10-22(28)26-19(12-13-34-5)24(30)33-15-20(31-4)17(2)9-7-11-21(27)25-18(3)23(29)32-14-16/h6-9,16-20H,10-15H2,1-5H3,(H,25,27)(H,26,28)/b8-6-,9-7-/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWDHLGTXJXNVQOL-AEYOOFOCSA-N
MW498.64 g/mol
LogP2.01
Rot. Bonds4

About (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone

(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone (PubChem CID 16758275) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone.

Molecular Properties

Compound Name(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone
PubChem CID16758275
Molecular FormulaC24H38N2O7S
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC Name(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone
SMILESCO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIInChI=1S/C24H38N2O7S/c1-16-8-6-10-22(28)26-19(12-13-34-5)24(30)33-15-20(31-4)17(2)9-7-11-21(27)25-18(3)23(29)32-14-16/h6-9,16-20H,10-15H2,1-5H3,(H,25,27)(H,26,28)/b8-6-,9-7-/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWDHLGTXJXNVQOL-AEYOOFOCSA-N
XLogP2.01
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone?
The IUPAC name of (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone (CID 16758275) is (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone.
What is the SMILES notation for (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone?
The canonical SMILES for (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone is CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C.
What is the InChIKey of (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone?
The InChIKey is WDHLGTXJXNVQOL-AEYOOFOCSA-N. The full InChI is InChI=1S/C24H38N2O7S/c1-16-8-6-10-22(28)26-19(12-13-34-5)24(30)33-15-20(31-4)17(2)9-7-11-21(27)25-18(3)23(29)32-14-16/h6-9,16-20H,10-15H2,1-5H3,(H,25,27)(H,26,28)/b8-6-,9-7-/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone?
(3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone has a molecular weight of 498.64 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7Z,9R,13S,17Z,19R,20S)-20-methoxy-9,13,19-trimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacyclohenicosa-7,17-diene-2,5,12,15-tetrone is sourced from PubChem (CID 16758275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).