20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde

C26H19NO9 — CID 149083110

IUPAC20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde
SMILESCc1c(O)cc2c(c1O)C(=O)c1c(C=O)c3c(c(O)c1C2=O)C1=C(C=C2C(N)OC(=O)C2C1O)CC3
InChIInChI=1S/C26H19NO9/c1-7-13(29)5-10-17(20(7)30)23(33)16-12(6-28)9-3-2-8-4-11-18(26(35)36-25(11)27)22(32)14(8)15(9)24(34)19(16)21(10)31/h4-6,18,22,25,29-30,32,34H,2-3,27H2,1H3
InChIKeyQQSLNLLAUOSDQG-UHFFFAOYSA-N
MW489.44 g/mol
LogP1.16
Rot. Bonds1

About 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde

20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde (PubChem CID 149083110) has the molecular formula C26H19NO9 and a molecular weight of 489.44 g/mol. Its IUPAC name is 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde.

Molecular Properties

Compound Name20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde
PubChem CID149083110
Molecular FormulaC26H19NO9
Molecular Weight489.44 g/mol
Exact Mass489.11
IUPAC Name20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde
SMILESCc1c(O)cc2c(c1O)C(=O)c1c(C=O)c3c(c(O)c1C2=O)C1=C(C=C2C(N)OC(=O)C2C1O)CC3
InChIInChI=1S/C26H19NO9/c1-7-13(29)5-10-17(20(7)30)23(33)16-12(6-28)9-3-2-8-4-11-18(26(35)36-25(11)27)22(32)14(8)15(9)24(34)19(16)21(10)31/h4-6,18,22,25,29-30,32,34H,2-3,27H2,1H3
InChIKeyQQSLNLLAUOSDQG-UHFFFAOYSA-N
XLogP1.16
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde with MolForge

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Related Compounds

ethane;6,8,13,16,20-pentahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione
CID 142022652
1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 5320212
3,6-dihydroxy-1,2,7,8-tetramethylanthracene-9,10-dione
CID 156580717
6-(2-chlorophenyl)-3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6,7-diazahexacyclo[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-5,17,24-trione
CID 136711815
3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135965920
6-[(2-chlorophenyl)methyl]-3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6,7-diazahexacyclo[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-5,17,24-trione
CID 136711816
3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135438008
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
2,6-dibromo-1,3,5,7-tetrahydroxyanthracene-9,10-dione
CID 22643757
5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
CID 137276862
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 135474827

Frequently Asked Questions

What is the IUPAC name of 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde?
The IUPAC name of 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde (CID 149083110) is 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde.
What is the SMILES notation for 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde?
The canonical SMILES for 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde is Cc1c(O)cc2c(c1O)C(=O)c1c(C=O)c3c(c(O)c1C2=O)C1=C(C=C2C(N)OC(=O)C2C1O)CC3.
What is the InChIKey of 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde?
The InChIKey is QQSLNLLAUOSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO9/c1-7-13(29)5-10-17(20(7)30)23(33)16-12(6-28)9-3-2-8-4-11-18(26(35)36-25(11)27)22(32)14(8)15(9)24(34)19(16)21(10)31/h4-6,18,22,25,29-30,32,34H,2-3,27H2,1H3.
What are the key properties of 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde?
20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde has a molecular weight of 489.44 g/mol, XLogP of 1.16, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-6,8,13,16-tetrahydroxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1,3(12),5,7,9,13,15(23),21-octaene-2-carbaldehyde is sourced from PubChem (CID 149083110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).