3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione

C26H19NO8 — CID 156580665

IUPAC3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)[nH]c(=O)c2c1O)CC4
InChIInChI=1S/C26H19NO8/c1-9-5-11-6-10-3-4-12-19(17(10)23(31)18(11)26(33)27-9)24(32)20-21(29)13-7-14(28)16(34-2)8-15(13)35-25(20)22(12)30/h5-8,28,30-32H,3-4H2,1-2H3,(H,27,33)
InChIKeyAETFMNMHSCDWEO-UHFFFAOYSA-N
MW473.44 g/mol
LogP3.69
Rot. Bonds1

About 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione

3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione (PubChem CID 156580665) has the molecular formula C26H19NO8 and a molecular weight of 473.44 g/mol. Its IUPAC name is 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione.

Molecular Properties

Compound Name3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
PubChem CID156580665
Molecular FormulaC26H19NO8
Molecular Weight473.44 g/mol
Exact Mass473.11
IUPAC Name3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)[nH]c(=O)c2c1O)CC4
InChIInChI=1S/C26H19NO8/c1-9-5-11-6-10-3-4-12-19(17(10)23(31)18(11)26(33)27-9)24(32)20-21(29)13-7-14(28)16(34-2)8-15(13)35-25(20)22(12)30/h5-8,28,30-32H,3-4H2,1-2H3,(H,27,33)
InChIKeyAETFMNMHSCDWEO-UHFFFAOYSA-N
XLogP3.69
TPSA153.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The IUPAC name of 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione (CID 156580665) is 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione.
What is the SMILES notation for 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The canonical SMILES for 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione is COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2cc(C)[nH]c(=O)c2c1O)CC4.
What is the InChIKey of 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
The InChIKey is AETFMNMHSCDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO8/c1-9-5-11-6-10-3-4-12-19(17(10)23(31)18(11)26(33)27-9)24(32)20-21(29)13-7-14(28)16(34-2)8-15(13)35-25(20)22(12)30/h5-8,28,30-32H,3-4H2,1-2H3,(H,27,33).
What are the key properties of 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione?
3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione has a molecular weight of 473.44 g/mol, XLogP of 3.69, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,21,26-tetrahydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,24-dione is sourced from PubChem (CID 156580665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).