dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate

C42H46N4O6 — CID 46850181

IUPACdimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc5c(cc14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN1[C@@H]46)[C@@H]32
InChIInChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1
InChIKeyYQIMTIRTIOECPN-HEBOQUGASA-N
MW702.85 g/mol
LogP5.06
Rot. Bonds4

About dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate

dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate (PubChem CID 46850181) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
PubChem CID46850181
Molecular FormulaC42H46N4O6
Molecular Weight702.85 g/mol
Exact Mass702.34
IUPAC Namedimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc5c(cc14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN1[C@@H]46)[C@@H]32
InChIInChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1
InChIKeyYQIMTIRTIOECPN-HEBOQUGASA-N
XLogP5.06
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate?
The IUPAC name of dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate (CID 46850181) is dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate?
The canonical SMILES for dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate is CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc5c(cc14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN1[C@@H]46)[C@@H]32.
What is the InChIKey of dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate?
The InChIKey is YQIMTIRTIOECPN-HEBOQUGASA-N. The full InChI is InChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1.
What are the key properties of dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate?
dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate has a molecular weight of 702.85 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate is sourced from PubChem (CID 46850181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).