(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C40H63N5O6 — CID 90684759

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCNC(=O)c1ncnn1[C@@H]1C[C@]2(C)COC[C@@]3(C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]23)[C@H]1OCC1(N)CCOCC1
InChIInChI=1S/C40H63N5O6/c1-24(2)25(3)36(5)13-14-37(6)26-9-10-29-35(4)19-28(45-32(33(46)42-8)43-23-44-45)31(51-21-39(41)15-17-49-18-16-39)40(29,22-50-20-35)27(26)11-12-38(37,7)30(36)34(47)48/h11,23-26,28-31H,9-10,12-22,41H2,1-8H3,(H,42,46)(H,47,48)/t25-,26+,28-,29-,30-,31+,35-,36-,37-,38+,40+/m1/s1
InChIKeyVWYVSKAJTSXXBD-PRNLMELTSA-N
MW709.97 g/mol
LogP5.66
Rot. Bonds8

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 90684759) has the molecular formula C40H63N5O6 and a molecular weight of 709.97 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID90684759
Molecular FormulaC40H63N5O6
Molecular Weight709.97 g/mol
Exact Mass709.48
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCNC(=O)c1ncnn1[C@@H]1C[C@]2(C)COC[C@@]3(C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]23)[C@H]1OCC1(N)CCOCC1
InChIInChI=1S/C40H63N5O6/c1-24(2)25(3)36(5)13-14-37(6)26-9-10-29-35(4)19-28(45-32(33(46)42-8)43-23-44-45)31(51-21-39(41)15-17-49-18-16-39)40(29,22-50-20-35)27(26)11-12-38(37,7)30(36)34(47)48/h11,23-26,28-31H,9-10,12-22,41H2,1-8H3,(H,42,46)(H,47,48)/t25-,26+,28-,29-,30-,31+,35-,36-,37-,38+,40+/m1/s1
InChIKeyVWYVSKAJTSXXBD-PRNLMELTSA-N
XLogP5.66
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 90684759) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CNC(=O)c1ncnn1[C@@H]1C[C@]2(C)COC[C@@]3(C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]23)[C@H]1OCC1(N)CCOCC1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is VWYVSKAJTSXXBD-PRNLMELTSA-N. The full InChI is InChI=1S/C40H63N5O6/c1-24(2)25(3)36(5)13-14-37(6)26-9-10-29-35(4)19-28(45-32(33(46)42-8)43-23-44-45)31(51-21-39(41)15-17-49-18-16-39)40(29,22-50-20-35)27(26)11-12-38(37,7)30(36)34(47)48/h11,23-26,28-31H,9-10,12-22,41H2,1-8H3,(H,42,46)(H,47,48)/t25-,26+,28-,29-,30-,31+,35-,36-,37-,38+,40+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 709.97 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(4-aminooxan-4-yl)methoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 90684759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).