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

C33H31NO7 — CID 123604836

IUPAC2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(-c5cc(-c6ccc(C)cc6)c[nH]5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C33H31NO7/c1-14-5-7-18(8-6-14)19-12-23(34-13-19)21-10-9-20-16(3)25-27(30(38)26(20)28(21)36)32(40)33(41)22(29(25)37)11-15(2)24(17(4)35)31(33)39/h5-10,12-13,16,22,25,27,29,34,36-37,41H,11H2,1-4H3
InChIKeyVDGNJCLPEXPPFI-UHFFFAOYSA-N
MW553.61 g/mol
LogP4.06
Rot. Bonds3

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

2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (PubChem CID 123604836) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione.

Molecular Properties

Compound Name2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
PubChem CID123604836
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(-c5cc(-c6ccc(C)cc6)c[nH]5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C33H31NO7/c1-14-5-7-18(8-6-14)19-12-23(34-13-19)21-10-9-20-16(3)25-27(30(38)26(20)28(21)36)32(40)33(41)22(29(25)37)11-15(2)24(17(4)35)31(33)39/h5-10,12-13,16,22,25,27,29,34,36-37,41H,11H2,1-4H3
InChIKeyVDGNJCLPEXPPFI-UHFFFAOYSA-N
XLogP4.06
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

1,8-dihydroxy-10-[2-(1H-indol-3-yl)acetyl]-10H-anthracen-9-one
CID 10809973
2-picolinium pamoate THF solvate
CID 139195757
2,3-lutidinium pamoate THF solvate
CID 168354071
2,3-Lutidinium pamoate
CID 168354072
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10098245
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10301710
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90714535
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90728598
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90789256
(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797616
2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid
CID 90858309
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90895106

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The IUPAC name of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (CID 123604836) is 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione.
What is the SMILES notation for 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The canonical SMILES for 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is CC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(-c5cc(-c6ccc(C)cc6)c[nH]5)c4O)C3C)C(=O)C2(O)C1=O.
What is the InChIKey of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The InChIKey is VDGNJCLPEXPPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-14-5-7-18(8-6-14)19-12-23(34-13-19)21-10-9-20-16(3)25-27(30(38)26(20)28(21)36)32(40)33(41)22(29(25)37)11-15(2)24(17(4)35)31(33)39/h5-10,12-13,16,22,25,27,29,34,36-37,41H,11H2,1-4H3.
What are the key properties of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione has a molecular weight of 553.61 g/mol, XLogP of 4.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[4-(4-methylphenyl)-1H-pyrrol-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is sourced from PubChem (CID 123604836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).