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

C33H23ClN2O8 — CID 136711816

IUPAC6-[(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
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(Cc4ccccc4Cl)c(=O)c3c1O)CC2
InChIInChI=1S/C33H23ClN2O8/c1-13-20(37)10-18-24(27(13)38)31(42)26-25(28(18)39)30(41)23-17(32(26)44-2)8-7-14-9-16-11-35-36(12-15-5-3-4-6-19(15)34)33(43)22(16)29(40)21(14)23/h3-6,9-11,37-38,40-41H,7-8,12H2,1-2H3
InChIKeyPGJJWXCDAXPOOU-UHFFFAOYSA-N
MW611.01 g/mol
LogP4.78
Rot. Bonds3

About 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

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 (PubChem CID 136711816) has the molecular formula C33H23ClN2O8 and a molecular weight of 611.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID136711816
Molecular FormulaC33H23ClN2O8
Molecular Weight611.01 g/mol
Exact Mass610.11
IUPAC Name6-[(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
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(Cc4ccccc4Cl)c(=O)c3c1O)CC2
InChIInChI=1S/C33H23ClN2O8/c1-13-20(37)10-18-24(27(13)38)31(42)26-25(28(18)39)30(41)23-17(32(26)44-2)8-7-14-9-16-11-35-36(12-15-5-3-4-6-19(15)34)33(43)22(16)29(40)21(14)23/h3-6,9-11,37-38,40-41H,7-8,12H2,1-2H3
InChIKeyPGJJWXCDAXPOOU-UHFFFAOYSA-N
XLogP4.78
TPSA159.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.01
LogP ≤ 54.78
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)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 with MolForge

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Related Compounds

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
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
4-chloro-2-[(2-chlorophenyl)methyl]-5-methylpyridazin-3-one
CID 129240521
[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]methanamine
CID 115069265
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297
2-[(2-chlorophenyl)methyl]-5-phenylpyridazin-3-one
CID 166336869
2-[(2,3-dichlorophenyl)methyl]-5-methylpyridazin-3-one
CID 22892828
5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904431
[5-chloro-1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanol
CID 115068574
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-amine
CID 63276674
ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(Cc4ccccc4Cl)c(=O)c3c1O)CC2.
What is the InChIKey of 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?
The InChIKey is PGJJWXCDAXPOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN2O8/c1-13-20(37)10-18-24(27(13)38)31(42)26-25(28(18)39)30(41)23-17(32(26)44-2)8-7-14-9-16-11-35-36(12-15-5-3-4-6-19(15)34)33(43)22(16)29(40)21(14)23/h3-6,9-11,37-38,40-41H,7-8,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 611.01 g/mol, XLogP of 4.78, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136711816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).