[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

C40H27NO14S — CID 135936254

IUPAC[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
SMILESO=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIInChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)
InChIKeyRSCDHCTUBRPIPB-UHFFFAOYSA-N
MW777.72 g/mol
LogP3.68
Rot. Bonds7

About [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

[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 (PubChem CID 135936254) has the molecular formula C40H27NO14S and a molecular weight of 777.72 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135936254
Molecular FormulaC40H27NO14S
Molecular Weight777.72 g/mol
Exact Mass777.12
IUPAC Name[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
SMILESO=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIInChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)
InChIKeyRSCDHCTUBRPIPB-UHFFFAOYSA-N
XLogP3.68
TPSA264.51 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.72
LogP ≤ 53.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione
CID 71032680
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
CID 131831953
3,4-bis(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
CID 163112984
5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one
CID 10125347
2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
CID 139144368
6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252797
2-[2-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-4-[2-(4-hydroxyphenyl)ethyl]phenol
CID 172870512
[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
1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione
CID 136679493
[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
CID 70399489

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21.
What is the InChIKey of [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?
The InChIKey is RSCDHCTUBRPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54).
What are the key properties of [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?
[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 has a molecular weight of 777.72 g/mol, XLogP of 3.68, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).