[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate

C43H30N2O12S — CID 135539207

IUPAC[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate
SMILESO=C1OC2(C(c3ccc(O)cc3)=C1O)C(c1ccc(O)cc1)=c1c(c(-c3ccc(O)cc3)c(O)c3c1=c1cccc(OS(=O)(=O)O)c1=N3)N2CCc1ccc(O)cc1
InChIInChI=1S/C43H30N2O12S/c46-26-12-4-22(5-13-26)20-21-45-39-32(23-6-14-27(47)15-7-23)40(50)38-33(30-2-1-3-31(37(30)44-38)57-58(53,54)55)34(39)35(24-8-16-28(48)17-9-24)43(45)36(41(51)42(52)56-43)25-10-18-29(49)19-11-25/h1-19,46-51H,20-21H2,(H,53,54,55)
InChIKeyNFRUORPOGPYJPK-UHFFFAOYSA-N
MW798.78 g/mol
LogP5.10
Rot. Bonds8

About [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate

[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate (PubChem CID 135539207) has the molecular formula C43H30N2O12S and a molecular weight of 798.78 g/mol. Its IUPAC name is [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate
PubChem CID135539207
Molecular FormulaC43H30N2O12S
Molecular Weight798.78 g/mol
Exact Mass798.15
IUPAC Name[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate
SMILESO=C1OC2(C(c3ccc(O)cc3)=C1O)C(c1ccc(O)cc1)=c1c(c(-c3ccc(O)cc3)c(O)c3c1=c1cccc(OS(=O)(=O)O)c1=N3)N2CCc1ccc(O)cc1
InChIInChI=1S/C43H30N2O12S/c46-26-12-4-22(5-13-26)20-21-45-39-32(23-6-14-27(47)15-7-23)40(50)38-33(30-2-1-3-31(37(30)44-38)57-58(53,54)55)34(39)35(24-8-16-28(48)17-9-24)43(45)36(41(51)42(52)56-43)25-10-18-29(49)19-11-25/h1-19,46-51H,20-21H2,(H,53,54,55)
InChIKeyNFRUORPOGPYJPK-UHFFFAOYSA-N
XLogP5.10
TPSA226.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.78
LogP ≤ 55.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate with MolForge

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Related Compounds

[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate
CID 135760671
5,7-dihydroxy-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]pyrrolo[2,3-c]carbazol-2-one
CID 135404841
3,4-bis(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
CID 163112984
[5-[14-(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-10-yl]-2-hydroxyphenyl] hydrogen sulfate
CID 135936254
(5R)-3,5-dihydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]furan-2-one
CID 122204306
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
4-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 175366961
1-[2-(4-hydroxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 63266809
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 61017162
2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
CID 169434263
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 56657570

Frequently Asked Questions

What is the IUPAC name of [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate?
The IUPAC name of [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate (CID 135539207) is [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate.
What is the SMILES notation for [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate?
The canonical SMILES for [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate is O=C1OC2(C(c3ccc(O)cc3)=C1O)C(c1ccc(O)cc1)=c1c(c(-c3ccc(O)cc3)c(O)c3c1=c1cccc(OS(=O)(=O)O)c1=N3)N2CCc1ccc(O)cc1.
What is the InChIKey of [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate?
The InChIKey is NFRUORPOGPYJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O12S/c46-26-12-4-22(5-13-26)20-21-45-39-32(23-6-14-27(47)15-7-23)40(50)38-33(30-2-1-3-31(37(30)44-38)57-58(53,54)55)34(39)35(24-8-16-28(48)17-9-24)43(45)36(41(51)42(52)56-43)25-10-18-29(49)19-11-25/h1-19,46-51H,20-21H2,(H,53,54,55).
What are the key properties of [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate?
[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate has a molecular weight of 798.78 g/mol, XLogP of 5.10, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate is sourced from PubChem (CID 135539207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).