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

C34H33NO7 — CID 123906509

IUPAC2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(Cc5cc(C)c(-c6ccccc6)[nH]5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C34H33NO7/c1-15-13-23-30(38)25-17(3)22-11-10-20(14-21-12-16(2)28(35-21)19-8-6-5-7-9-19)29(37)26(22)31(39)27(25)33(41)34(23,42)32(40)24(15)18(4)36/h5-12,17,23,25,27,30,35,37-38,42H,13-14H2,1-4H3
InChIKeyOGNGWDGJODJQTQ-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.99
Rot. Bonds4

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

2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (PubChem CID 123906509) has the molecular formula C34H33NO7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
PubChem CID123906509
Molecular FormulaC34H33NO7
Molecular Weight567.64 g/mol
Exact Mass567.23
IUPAC Name2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(Cc5cc(C)c(-c6ccccc6)[nH]5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C34H33NO7/c1-15-13-23-30(38)25-17(3)22-11-10-20(14-21-12-16(2)28(35-21)19-8-6-5-7-9-19)29(37)26(22)31(39)27(25)33(41)34(23,42)32(40)24(15)18(4)36/h5-12,17,23,25,27,30,35,37-38,42H,13-14H2,1-4H3
InChIKeyOGNGWDGJODJQTQ-UHFFFAOYSA-N
XLogP3.99
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.99
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

(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
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90810890
(2R,4R,4aR,5aR,11aS,12aR)-7-[5-(cyclopentylmethyl)-1H-pyrrol-2-yl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90867009
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90900292
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91144718
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91213078
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(5-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91373706
(2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91449238
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[2-(2-methyl-1H-pyrrol-3-yl)ethyl]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91466889
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
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
(4aS,5aR,12aS)-7-(2,6-dimethyl-4-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136498297

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione (CID 123906509) is 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is CC(=O)C1=C(C)CC2C(O)C3C(C(=O)c4c(ccc(Cc5cc(C)c(-c6ccccc6)[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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
The InChIKey is OGNGWDGJODJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO7/c1-15-13-23-30(38)25-17(3)22-11-10-20(14-21-12-16(2)28(35-21)19-8-6-5-7-9-19)29(37)26(22)31(39)27(25)33(41)34(23,42)32(40)24(15)18(4)36/h5-12,17,23,25,27,30,35,37-38,42H,13-14H2,1-4H3.
What are the key properties of 2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione?
2-acetyl-5,10,12a-trihydroxy-3,6-dimethyl-9-[(4-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione has a molecular weight of 567.64 g/mol, XLogP of 3.99, 4 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-methyl-5-phenyl-1H-pyrrol-2-yl)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-1,11,12-trione is sourced from PubChem (CID 123906509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).