(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate

C31H26NO8+ — CID 72708477

IUPAC(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc(OC)c1OC
InChIInChI=1S/C31H26NO8/c1-34-22-8-7-18-19-5-6-20-26-16(11-25-28(20)39-15-38-25)9-10-32(27(19)26)14-21(18)29(22)40-31(33)17-12-23(35-2)30(37-4)24(13-17)36-3/h5-8,11-14H,9-10,15H2,1-4H3/q+1
InChIKeyQOVNTKAMXWILNX-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.97
Rot. Bonds6

About (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate

(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate (PubChem CID 72708477) has the molecular formula C31H26NO8+ and a molecular weight of 540.55 g/mol. Its IUPAC name is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate
PubChem CID72708477
Molecular FormulaC31H26NO8+
Molecular Weight540.55 g/mol
Exact Mass540.17
IUPAC Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc(OC)c1OC
InChIInChI=1S/C31H26NO8/c1-34-22-8-7-18-19-5-6-20-26-16(11-25-28(20)39-15-38-25)9-10-32(27(19)26)14-21(18)29(22)40-31(33)17-12-23(35-2)30(37-4)24(13-17)36-3/h5-8,11-14H,9-10,15H2,1-4H3/q+1
InChIKeyQOVNTKAMXWILNX-UHFFFAOYSA-N
XLogP4.97
TPSA85.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate (CID 72708477) is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc(OC)c1OC.
What is the InChIKey of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is QOVNTKAMXWILNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NO8/c1-34-22-8-7-18-19-5-6-20-26-16(11-25-28(20)39-15-38-25)9-10-32(27(19)26)14-21(18)29(22)40-31(33)17-12-23(35-2)30(37-4)24(13-17)36-3/h5-8,11-14H,9-10,15H2,1-4H3/q+1.
What are the key properties of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate?
(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 540.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 72708477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).