(3S,9R,13S,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 6636654

IUPAC(3S,9R,13S,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)CC=C[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=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)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyWDHLGTXJXNVQOL-SWBPCFCJSA-N
MW498.64 g/mol
LogP2.01
Rot. Bonds4

About (3S,9R,13S,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

(3S,9R,13S,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 6636654) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is (3S,9R,13S,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(3S,9R,13S,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 CID6636654
Molecular FormulaC24H38N2O7S
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC Name(3S,9R,13S,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)CC=C[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=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)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyWDHLGTXJXNVQOL-SWBPCFCJSA-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 (3S,9R,13S,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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Related Compounds

(3S,7Z,9R,10S,14S,18Z,20R,21S)-10,21-dimethoxy-3,9,14,20-tetramethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
CID 16758304
(3R,7Z,9R,13S,17Z,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
CID 16758310
(3R,7Z,9S,10R,15Z,17S)-10-methoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 16758322
(3R,7Z,9S,10R,15Z,17S,18S)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 16758325
(3R,7Z,9S,10R,15Z,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 16758253
(3S,7Z,9R,10S,15Z,17S)-10-methoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 16758270
(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 16758271
(3S,7Z,9R,10S,15Z,17S,18S)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 16758274
(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
(4Z,6R,7S,11S,15Z,17R,21S)-7-methoxy-6,17-dimethyl-11-(2-methylsulfanylethyl)-9,19-dioxa-1,12-diazabicyclo[19.3.0]tetracosa-4,15-diene-2,10,13,20-tetrone
CID 16758282
(3S,7Z,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 16758288
(3S,7Z,9R,13R)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 16758293

Frequently Asked Questions

What is the IUPAC name of (3S,9R,13S,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 (3S,9R,13S,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 6636654) is (3S,9R,13S,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 (3S,9R,13S,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 (3S,9R,13S,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)CC=C[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C.
What is the InChIKey of (3S,9R,13S,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-SWBPCFCJSA-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)/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (3S,9R,13S,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?
(3S,9R,13S,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 (3S,9R,13S,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 6636654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).