aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione

C49H54N4O8 — CID 158496080

IUPACaniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione
SMILESCOC1=CC2[C@@H]3C=C4C=CC(=O)C(O)=C4[C@]2(CCN3C)CC1=O.COC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.Nc1ccccc1
InChIInChI=1S/C25H28N2O4.C18H19NO4.C6H7N/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25;1-19-6-5-18-9-14(21)15(23-2)8-11(18)12(19)7-10-3-4-13(20)17(22)16(10)18;7-6-4-2-1-3-5-6/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3;3-4,7-8,11-12,22H,5-6,9H2,1-2H3;1-5H,7H2/t16?,22-,23-,25-;11?,12-,18+;/m10./s1
InChIKeyHJHQMEWRKQVGJI-QOOGKHEOSA-N
MW826.99 g/mol
LogP6.59
Rot. Bonds4

About aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione

aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione (PubChem CID 158496080) has the molecular formula C49H54N4O8 and a molecular weight of 826.99 g/mol. Its IUPAC name is aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione.

Molecular Properties

Compound Nameaniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione
PubChem CID158496080
Molecular FormulaC49H54N4O8
Molecular Weight826.99 g/mol
Exact Mass826.39
IUPAC Nameaniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione
SMILESCOC1=CC2[C@@H]3C=C4C=CC(=O)C(O)=C4[C@]2(CCN3C)CC1=O.COC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.Nc1ccccc1
InChIInChI=1S/C25H28N2O4.C18H19NO4.C6H7N/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25;1-19-6-5-18-9-14(21)15(23-2)8-11(18)12(19)7-10-3-4-13(20)17(22)16(10)18;7-6-4-2-1-3-5-6/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3;3-4,7-8,11-12,22H,5-6,9H2,1-2H3;1-5H,7H2/t16?,22-,23-,25-;11?,12-,18+;/m10./s1
InChIKeyHJHQMEWRKQVGJI-QOOGKHEOSA-N
XLogP6.59
TPSA174.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione?
The IUPAC name of aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione (CID 158496080) is aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione.
What is the SMILES notation for aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione?
The canonical SMILES for aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione is COC1=CC2[C@@H]3C=C4C=CC(=O)C(O)=C4[C@]2(CCN3C)CC1=O.COC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.Nc1ccccc1.
What is the InChIKey of aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione?
The InChIKey is HJHQMEWRKQVGJI-QOOGKHEOSA-N. The full InChI is InChI=1S/C25H28N2O4.C18H19NO4.C6H7N/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25;1-19-6-5-18-9-14(21)15(23-2)8-11(18)12(19)7-10-3-4-13(20)17(22)16(10)18;7-6-4-2-1-3-5-6/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3;3-4,7-8,11-12,22H,5-6,9H2,1-2H3;1-5H,7H2/t16?,22-,23-,25-;11?,12-,18+;/m10./s1.
What are the key properties of aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione?
aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione has a molecular weight of 826.99 g/mol, XLogP of 6.59, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7,11-tetraene-4,13-dione is sourced from PubChem (CID 158496080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).