(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate

C29H29NO8 — CID 89454417

IUPAC(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc(OC)c1OC
InChIInChI=1S/C29H29NO8/c1-32-23-6-5-16-10-22-20-13-24-19(15-36-38-24)9-17(20)7-8-30(22)14-21(16)27(23)37-29(31)18-11-25(33-2)28(35-4)26(12-18)34-3/h5-6,9,11-13,22H,7-8,10,14-15H2,1-4H3
InChIKeyBMBOQCLDJXCGBL-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.42
Rot. Bonds6

About (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate

(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate (PubChem CID 89454417) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate
PubChem CID89454417
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc(OC)c1OC
InChIInChI=1S/C29H29NO8/c1-32-23-6-5-16-10-22-20-13-24-19(15-36-38-24)9-17(20)7-8-30(22)14-21(16)27(23)37-29(31)18-11-25(33-2)28(35-4)26(12-18)34-3/h5-6,9,11-13,22H,7-8,10,14-15H2,1-4H3
InChIKeyBMBOQCLDJXCGBL-UHFFFAOYSA-N
XLogP4.42
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate (CID 89454417) is (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc(OC)c1OC.
What is the InChIKey of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is BMBOQCLDJXCGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-32-23-6-5-16-10-22-20-13-24-19(15-36-38-24)9-17(20)7-8-30(22)14-21(16)27(23)37-29(31)18-11-25(33-2)28(35-4)26(12-18)34-3/h5-6,9,11-13,22H,7-8,10,14-15H2,1-4H3.
What are the key properties of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate?
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 519.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 89454417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).