(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate

C22H22N2O7 — CID 163182749

IUPAC(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C2OC12C
InChIInChI=1S/C22H22N2O7/c1-7(2)21(29)30-19-14-12(18(28)20-22(19,3)31-20)11-13(15(14)24-23)17(27)10-8(16(11)26)5-4-6-9(10)25/h4-7,18-20,25-28H,23H2,1-3H3
InChIKeyJBCHACCKAMSELE-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.49
Rot. Bonds2

About (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate

(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate (PubChem CID 163182749) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate
PubChem CID163182749
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C2OC12C
InChIInChI=1S/C22H22N2O7/c1-7(2)21(29)30-19-14-12(18(28)20-22(19,3)31-20)11-13(15(14)24-23)17(27)10-8(16(11)26)5-4-6-9(10)25/h4-7,18-20,25-28H,23H2,1-3H3
InChIKeyJBCHACCKAMSELE-UHFFFAOYSA-N
XLogP1.49
TPSA158.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate?
The IUPAC name of (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate (CID 163182749) is (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate.
What is the SMILES notation for (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate?
The canonical SMILES for (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C2OC12C.
What is the InChIKey of (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate?
The InChIKey is JBCHACCKAMSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-7(2)21(29)30-19-14-12(18(28)20-22(19,3)31-20)11-13(15(14)24-23)17(27)10-8(16(11)26)5-4-6-9(10)25/h4-7,18-20,25-28H,23H2,1-3H3.
What are the key properties of (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate?
(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate has a molecular weight of 426.43 g/mol, XLogP of 1.49, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate is sourced from PubChem (CID 163182749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).