[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate

C29H23NO11S — CID 155523394

IUPAC[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate
SMILESCOc1cc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1O
InChIInChI=1S/C29H23NO11S/c1-36-20-10-15(5-6-18(20)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-19(17)40-29(32)28(26)30-8-7-14-9-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)
InChIKeyVFMRKCRAFSNPPO-UHFFFAOYSA-N
MW593.57 g/mol
LogP4.94
Rot. Bonds7

About [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate

[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate (PubChem CID 155523394) has the molecular formula C29H23NO11S and a molecular weight of 593.57 g/mol. Its IUPAC name is [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate.

Molecular Properties

Compound Name[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate
PubChem CID155523394
Molecular FormulaC29H23NO11S
Molecular Weight593.57 g/mol
Exact Mass593.10
IUPAC Name[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate
SMILESCOc1cc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1O
InChIInChI=1S/C29H23NO11S/c1-36-20-10-15(5-6-18(20)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-19(17)40-29(32)28(26)30-8-7-14-9-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)
InChIKeyVFMRKCRAFSNPPO-UHFFFAOYSA-N
XLogP4.94
TPSA155.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate?
The IUPAC name of [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate (CID 155523394) is [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate.
What is the SMILES notation for [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate?
The canonical SMILES for [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate is COc1cc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1O.
What is the InChIKey of [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate?
The InChIKey is VFMRKCRAFSNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO11S/c1-36-20-10-15(5-6-18(20)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-19(17)40-29(32)28(26)30-8-7-14-9-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35).
What are the key properties of [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate?
[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate has a molecular weight of 593.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate is sourced from PubChem (CID 155523394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).