2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione

C34H33NO8 — CID 123565881

IUPAC2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCOc1ccc(-c2ccc(Cc3ccc4c(c3O)C(=O)C3C(=O)C5(O)C(=O)C(C(C)=O)=C(C)CC5C(O)C3C4C)[nH]2)cc1
InChIInChI=1S/C34H33NO8/c1-15-13-23-30(38)26-16(2)22-11-7-19(14-20-8-12-24(35-20)18-5-9-21(43-4)10-6-18)29(37)27(22)31(39)28(26)33(41)34(23,42)32(40)25(15)17(3)36/h5-12,16,23,26,28,30,35,37-38,42H,13-14H2,1-4H3
InChIKeyKNHPNAYNMFXWBR-UHFFFAOYSA-N
MW583.64 g/mol
LogP3.69
Rot. Bonds5

About 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione

2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (PubChem CID 123565881) has the molecular formula C34H33NO8 and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione.

Molecular Properties

Compound Name2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
PubChem CID123565881
Molecular FormulaC34H33NO8
Molecular Weight583.64 g/mol
Exact Mass583.22
IUPAC Name2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCOc1ccc(-c2ccc(Cc3ccc4c(c3O)C(=O)C3C(=O)C5(O)C(=O)C(C(C)=O)=C(C)CC5C(O)C3C4C)[nH]2)cc1
InChIInChI=1S/C34H33NO8/c1-15-13-23-30(38)26-16(2)22-11-7-19(14-20-8-12-24(35-20)18-5-9-21(43-4)10-6-18)29(37)27(22)31(39)28(26)33(41)34(23,42)32(40)25(15)17(3)36/h5-12,16,23,26,28,30,35,37-38,42H,13-14H2,1-4H3
InChIKeyKNHPNAYNMFXWBR-UHFFFAOYSA-N
XLogP3.69
TPSA153.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The IUPAC name of 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (CID 123565881) is 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione.
What is the SMILES notation for 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The canonical SMILES for 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is COc1ccc(-c2ccc(Cc3ccc4c(c3O)C(=O)C3C(=O)C5(O)C(=O)C(C(C)=O)=C(C)CC5C(O)C3C4C)[nH]2)cc1.
What is the InChIKey of 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The InChIKey is KNHPNAYNMFXWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO8/c1-15-13-23-30(38)26-16(2)22-11-7-19(14-20-8-12-24(35-20)18-5-9-21(43-4)10-6-18)29(37)27(22)31(39)28(26)33(41)34(23,42)32(40)25(15)17(3)36/h5-12,16,23,26,28,30,35,37-38,42H,13-14H2,1-4H3.
What are the key properties of 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione has a molecular weight of 583.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,10,12a-trihydroxy-9-[[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-3,6-dimethyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is sourced from PubChem (CID 123565881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).