methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

C33H42F3N3O10S — CID 59279838

IUPACmethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OS(=O)(=O)C(F)(F)F)nc3cc1OC)O2
InChIInChI=1S/C33H42F3N3O10S/c1-32(2)12-8-11-20-13-22-23(15-25(20)45-3)37-27(49-50(43,44)33(34,35)36)16-26(22)48-21-14-24(30(41)46-4)39(17-21)29(40)28(38-31(42)47-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,38,42)/t21-,24+,28+/m1/s1
InChIKeyGZFPZQPMYSFSSY-NZRVCZAQSA-N
MW729.77 g/mol
LogP5.03
Rot. Bonds5

About methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (PubChem CID 59279838) has the molecular formula C33H42F3N3O10S and a molecular weight of 729.77 g/mol. Its IUPAC name is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
PubChem CID59279838
Molecular FormulaC33H42F3N3O10S
Molecular Weight729.77 g/mol
Exact Mass729.25
IUPAC Namemethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OS(=O)(=O)C(F)(F)F)nc3cc1OC)O2
InChIInChI=1S/C33H42F3N3O10S/c1-32(2)12-8-11-20-13-22-23(15-25(20)45-3)37-27(49-50(43,44)33(34,35)36)16-26(22)48-21-14-24(30(41)46-4)39(17-21)29(40)28(38-31(42)47-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,38,42)/t21-,24+,28+/m1/s1
InChIKeyGZFPZQPMYSFSSY-NZRVCZAQSA-N
XLogP5.03
TPSA159.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (CID 59279838) is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.
What is the SMILES notation for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The canonical SMILES for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OS(=O)(=O)C(F)(F)F)nc3cc1OC)O2.
What is the InChIKey of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The InChIKey is GZFPZQPMYSFSSY-NZRVCZAQSA-N. The full InChI is InChI=1S/C33H42F3N3O10S/c1-32(2)12-8-11-20-13-22-23(15-25(20)45-3)37-27(49-50(43,44)33(34,35)36)16-26(22)48-21-14-24(30(41)46-4)39(17-21)29(40)28(38-31(42)47-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,38,42)/t21-,24+,28+/m1/s1.
What are the key properties of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate has a molecular weight of 729.77 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is sourced from PubChem (CID 59279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).