3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone

C26H17NO8 — CID 156580666

IUPAC3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
SMILESCOc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)[nH]c(=O)c4c(O)c21)C3=O
InChIInChI=1S/C26H17NO8/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/h5-8,28,31H,3-4H2,1-2H3,(H,27,33)
InChIKeyPTWNGCBLTBSIKQ-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.14
Rot. Bonds1

About 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone

3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone (PubChem CID 156580666) has the molecular formula C26H17NO8 and a molecular weight of 471.42 g/mol. Its IUPAC name is 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone.

Molecular Properties

Compound Name3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
PubChem CID156580666
Molecular FormulaC26H17NO8
Molecular Weight471.42 g/mol
Exact Mass471.10
IUPAC Name3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone
SMILESCOc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)[nH]c(=O)c4c(O)c21)C3=O
InChIInChI=1S/C26H17NO8/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/h5-8,28,31H,3-4H2,1-2H3,(H,27,33)
InChIKeyPTWNGCBLTBSIKQ-UHFFFAOYSA-N
XLogP3.14
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The IUPAC name of 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone (CID 156580666) is 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone.
What is the SMILES notation for 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The canonical SMILES for 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone is COc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4cc(C)[nH]c(=O)c4c(O)c21)C3=O.
What is the InChIKey of 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
The InChIKey is PTWNGCBLTBSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO8/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/h5-8,28,31H,3-4H2,1-2H3,(H,27,33).
What are the key properties of 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone?
3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone has a molecular weight of 471.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dihydroxy-20-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,16(25),18,20,22-nonaene-5,15,24,26-tetrone is sourced from PubChem (CID 156580666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).