2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione

C40H33N3O11 — CID 142722898

IUPAC2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(CN5C(=O)c6ccccc6C5=O)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C40H33N3O11/c1-17(44)27-33(47)30(41(2)3)26-14-18-13-25-19(15-42-36(50)21-8-4-5-9-22(21)37(42)51)12-20(16-43-38(52)23-10-6-7-11-24(23)39(43)53)31(45)29(25)32(46)28(18)35(49)40(26,54)34(27)48/h4-12,18,26,30,45-46,48,54H,13-16H2,1-3H3/t18-,26-,30-,40+/m0/s1
InChIKeyXWEUNHQHFFKLCJ-LBTLLZTKSA-N
MW731.71 g/mol
LogP2.66
Rot. Bonds6

About 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione

2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione (PubChem CID 142722898) has the molecular formula C40H33N3O11 and a molecular weight of 731.71 g/mol. Its IUPAC name is 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione
PubChem CID142722898
Molecular FormulaC40H33N3O11
Molecular Weight731.71 g/mol
Exact Mass731.21
IUPAC Name2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(CN5C(=O)c6ccccc6C5=O)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C40H33N3O11/c1-17(44)27-33(47)30(41(2)3)26-14-18-13-25-19(15-42-36(50)21-8-4-5-9-22(21)37(42)51)12-20(16-43-38(52)23-10-6-7-11-24(23)39(43)53)31(45)29(25)32(46)28(18)35(49)40(26,54)34(27)48/h4-12,18,26,30,45-46,48,54H,13-16H2,1-3H3/t18-,26-,30-,40+/m0/s1
InChIKeyXWEUNHQHFFKLCJ-LBTLLZTKSA-N
XLogP2.66
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.71
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione (CID 142722898) is 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(CN5C(=O)c6ccccc6C5=O)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is XWEUNHQHFFKLCJ-LBTLLZTKSA-N. The full InChI is InChI=1S/C40H33N3O11/c1-17(44)27-33(47)30(41(2)3)26-14-18-13-25-19(15-42-36(50)21-8-4-5-9-22(21)37(42)51)12-20(16-43-38(52)23-10-6-7-11-24(23)39(43)53)31(45)29(25)32(46)28(18)35(49)40(26,54)34(27)48/h4-12,18,26,30,45-46,48,54H,13-16H2,1-3H3/t18-,26-,30-,40+/m0/s1.
What are the key properties of 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione?
2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 731.71 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,10S,10aS,11aR)-8-acetyl-10-(dimethylamino)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 142722898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).