(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C23H22Cl2N4O6 — CID 6639761

IUPAC(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C23H22Cl2N4O6/c1-26-18(31)22(24)11-15-13(8-9-28-20(33)27(2)21(34)29(15)28)14(23(22,25)19(26)32)6-4-12-5-7-16(30)17(10-12)35-3/h4-8,10,14-15,30H,9,11H2,1-3H3/t14-,15+,22+,23-/m0/s1
InChIKeyVCFMNBLPWUFBQJ-BARSEPFQSA-N
MW521.36 g/mol
LogP1.23
Rot. Bonds3

About (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639761) has the molecular formula C23H22Cl2N4O6 and a molecular weight of 521.36 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639761
Molecular FormulaC23H22Cl2N4O6
Molecular Weight521.36 g/mol
Exact Mass520.09
IUPAC Name(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C23H22Cl2N4O6/c1-26-18(31)22(24)11-15-13(8-9-28-20(33)27(2)21(34)29(15)28)14(23(22,25)19(26)32)6-4-12-5-7-16(30)17(10-12)35-3/h4-8,10,14-15,30H,9,11H2,1-3H3/t14-,15+,22+,23-/m0/s1
InChIKeyVCFMNBLPWUFBQJ-BARSEPFQSA-N
XLogP1.23
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3-methoxyphenyl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639737
(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639768
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646802
methyl 6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 4577736
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646789
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646796
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6646807
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646784
6-[6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4139630
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639821
6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4189389
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640296

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639761) is (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is VCFMNBLPWUFBQJ-BARSEPFQSA-N. The full InChI is InChI=1S/C23H22Cl2N4O6/c1-26-18(31)22(24)11-15-13(8-9-28-20(33)27(2)21(34)29(15)28)14(23(22,25)19(26)32)6-4-12-5-7-16(30)17(10-12)35-3/h4-8,10,14-15,30H,9,11H2,1-3H3/t14-,15+,22+,23-/m0/s1.
What are the key properties of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 521.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).