5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate

C38H34NO6- — CID 149367934

IUPAC5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate
SMILESCc1cc2c([O-])c(c1)Cc1cc(-c3ccc(C[NH3+])cc3)cc(c1O)Cc1cc(C(=O)O)cc(c1[O-])Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C38H35NO6/c1-20-7-25-13-26-8-21(2)10-28(35(26)41)15-31-17-33(38(44)45)18-32(37(31)43)16-30-12-24(23-5-3-22(19-39)4-6-23)11-29(36(30)42)14-27(9-20)34(25)40/h3-12,17-18,40-43H,13-16,19,39H2,1-2H3,(H,44,45)/p-1
InChIKeyYJFPPYRWJSCSBG-UHFFFAOYSA-M
MW600.69 g/mol
LogP4.65
Rot. Bonds3

About 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate

5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate (PubChem CID 149367934) has the molecular formula C38H34NO6- and a molecular weight of 600.69 g/mol. Its IUPAC name is 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate.

Molecular Properties

Compound Name5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate
PubChem CID149367934
Molecular FormulaC38H34NO6-
Molecular Weight600.69 g/mol
Exact Mass600.24
IUPAC Name5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate
SMILESCc1cc2c([O-])c(c1)Cc1cc(-c3ccc(C[NH3+])cc3)cc(c1O)Cc1cc(C(=O)O)cc(c1[O-])Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C38H35NO6/c1-20-7-25-13-26-8-21(2)10-28(35(26)41)15-31-17-33(38(44)45)18-32(37(31)43)16-30-12-24(23-5-3-22(19-39)4-6-23)11-29(36(30)42)14-27(9-20)34(25)40/h3-12,17-18,40-43H,13-16,19,39H2,1-2H3,(H,44,45)/p-1
InChIKeyYJFPPYRWJSCSBG-UHFFFAOYSA-M
XLogP4.65
TPSA151.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate?
The IUPAC name of 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate (CID 149367934) is 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate.
What is the SMILES notation for 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate?
The canonical SMILES for 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate is Cc1cc2c([O-])c(c1)Cc1cc(-c3ccc(C[NH3+])cc3)cc(c1O)Cc1cc(C(=O)O)cc(c1[O-])Cc1cc(C)cc(c1O)C2.
What is the InChIKey of 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate?
The InChIKey is YJFPPYRWJSCSBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H35NO6/c1-20-7-25-13-26-8-21(2)10-28(35(26)41)15-31-17-33(38(44)45)18-32(37(31)43)16-30-12-24(23-5-3-22(19-39)4-6-23)11-29(36(30)42)14-27(9-20)34(25)40/h3-12,17-18,40-43H,13-16,19,39H2,1-2H3,(H,44,45)/p-1.
What are the key properties of 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate?
5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate has a molecular weight of 600.69 g/mol, XLogP of 4.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diolate is sourced from PubChem (CID 149367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).