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

C32H21ClN2O8 — CID 136711815

IUPAC6-(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
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccccc4Cl)c(=O)c3c1O)CC2
InChIInChI=1S/C32H21ClN2O8/c1-12-19(36)10-16-23(26(12)37)30(41)25-24(27(16)38)29(40)22-15(31(25)43-2)8-7-13-9-14-11-34-35(18-6-4-3-5-17(18)33)32(42)21(14)28(39)20(13)22/h3-6,9-11,36-37,39-40H,7-8H2,1-2H3
InChIKeyPPWCOCVNCRQIEZ-UHFFFAOYSA-N
MW596.98 g/mol
LogP4.72
Rot. Bonds2

About 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

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 (PubChem CID 136711815) has the molecular formula C32H21ClN2O8 and a molecular weight of 596.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID136711815
Molecular FormulaC32H21ClN2O8
Molecular Weight596.98 g/mol
Exact Mass596.10
IUPAC Name6-(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
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccccc4Cl)c(=O)c3c1O)CC2
InChIInChI=1S/C32H21ClN2O8/c1-12-19(36)10-16-23(26(12)37)30(41)25-24(27(16)38)29(40)22-15(31(25)43-2)8-7-13-9-14-11-34-35(18-6-4-3-5-17(18)33)32(42)21(14)28(39)20(13)22/h3-6,9-11,36-37,39-40H,7-8H2,1-2H3
InChIKeyPPWCOCVNCRQIEZ-UHFFFAOYSA-N
XLogP4.72
TPSA159.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.98
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-(2,3-dichlorophenyl)-6-hydroxy-5-methoxy-2-methylpyrimidin-4-one
CID 155165242
(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8777354
2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 90103861
(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 18268100
[1-(2-chlorophenyl)-5-methoxypyrazol-4-yl]methanol
CID 115069057
1-(2-chlorophenyl)-4-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]tetrazol-5-one
CID 46583665
5-(2-chlorophenyl)-6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 15207261
8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976
1-(2-chlorophenyl)-5,6-dihydrocyclopenta[d]pyrazol-4-one
CID 83868814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccccc4Cl)c(=O)c3c1O)CC2.
What is the InChIKey of 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?
The InChIKey is PPWCOCVNCRQIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O8/c1-12-19(36)10-16-23(26(12)37)30(41)25-24(27(16)38)29(40)22-15(31(25)43-2)8-7-13-9-14-11-34-35(18-6-4-3-5-17(18)33)32(42)21(14)28(39)20(13)22/h3-6,9-11,36-37,39-40H,7-8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 596.98 g/mol, XLogP of 4.72, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136711815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).