7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid

C34H48N2O6 — CID 90999934

IUPAC7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid
SMILESCOC12CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(O)OCCC(C)(C)C(C)CCc1ccccc1-c1ccc2cc1
InChIInChI=1S/C34H48N2O6/c1-22-12-13-23-10-8-9-11-26(23)24-14-16-25(17-15-24)34(41-7)20-27(30(38)39)36(21-34)29(37)28(32(2,3)4)35-31(40)42-19-18-33(22,5)6/h8-11,14-17,22,27-28,31,35,40H,12-13,18-21H2,1-7H3,(H,38,39)
InChIKeyBHIIIXPQMDCHKM-UHFFFAOYSA-N
MW580.77 g/mol
LogP5.18
Rot. Bonds2

About 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid

7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid (PubChem CID 90999934) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid
PubChem CID90999934
Molecular FormulaC34H48N2O6
Molecular Weight580.77 g/mol
Exact Mass580.35
IUPAC Name7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid
SMILESCOC12CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(O)OCCC(C)(C)C(C)CCc1ccccc1-c1ccc2cc1
InChIInChI=1S/C34H48N2O6/c1-22-12-13-23-10-8-9-11-26(23)24-14-16-25(17-15-24)34(41-7)20-27(30(38)39)36(21-34)29(37)28(32(2,3)4)35-31(40)42-19-18-33(22,5)6/h8-11,14-17,22,27-28,31,35,40H,12-13,18-21H2,1-7H3,(H,38,39)
InChIKeyBHIIIXPQMDCHKM-UHFFFAOYSA-N
XLogP5.18
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid?
The IUPAC name of 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid (CID 90999934) is 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid?
The canonical SMILES for 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid is COC12CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(O)OCCC(C)(C)C(C)CCc1ccccc1-c1ccc2cc1.
What is the InChIKey of 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid?
The InChIKey is BHIIIXPQMDCHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-22-12-13-23-10-8-9-11-26(23)24-14-16-25(17-15-24)34(41-7)20-27(30(38)39)36(21-34)29(37)28(32(2,3)4)35-31(40)42-19-18-33(22,5)6/h8-11,14-17,22,27-28,31,35,40H,12-13,18-21H2,1-7H3,(H,38,39).
What are the key properties of 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid?
7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid has a molecular weight of 580.77 g/mol, XLogP of 5.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-9-hydroxy-2-methoxy-13,13,14-trimethyl-6-oxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid is sourced from PubChem (CID 90999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).