17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one

C28H21NO7 — CID 10885351

IUPAC17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc2oc(=O)c3c(c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn43)c2c1
InChIInChI=1S/C28H21NO7/c1-33-16-5-7-21-18(12-16)25-24(15-4-6-19(30)22(11-15)34-2)26-17-13-23(35-3)20(31)10-14(17)8-9-29(26)27(25)28(32)36-21/h4-13,30-31H,1-3H3
InChIKeyBAHMPEUXEKDLLN-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.46
Rot. Bonds4

About 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one

17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one (PubChem CID 10885351) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one.

Molecular Properties

Compound Name17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one
PubChem CID10885351
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc2oc(=O)c3c(c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn43)c2c1
InChIInChI=1S/C28H21NO7/c1-33-16-5-7-21-18(12-16)25-24(15-4-6-19(30)22(11-15)34-2)26-17-13-23(35-3)20(31)10-14(17)8-9-29(26)27(25)28(32)36-21/h4-13,30-31H,1-3H3
InChIKeyBAHMPEUXEKDLLN-UHFFFAOYSA-N
XLogP5.46
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one?
The IUPAC name of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one (CID 10885351) is 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one.
What is the SMILES notation for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one?
The canonical SMILES for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one is COc1ccc2oc(=O)c3c(c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn43)c2c1.
What is the InChIKey of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one?
The InChIKey is BAHMPEUXEKDLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO7/c1-33-16-5-7-21-18(12-16)25-24(15-4-6-19(30)22(11-15)34-2)26-17-13-23(35-3)20(31)10-14(17)8-9-29(26)27(25)28(32)36-21/h4-13,30-31H,1-3H3.
What are the key properties of 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one?
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one has a molecular weight of 483.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 10885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).