(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide

C30H32N4O8 — CID 58676769

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
SMILESCN(C)c1cc(C(=O)Nc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O8/c1-33(2)18-12-16(29(41)32-14-8-6-5-7-9-14)23(35)20-15(18)10-13-11-17-22(34(3)4)25(37)21(28(31)40)27(39)30(17,42)26(38)19(13)24(20)36/h5-9,12-13,17,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13-,17-,22-,30-/m0/s1
InChIKeyMZJGCCWOTFJWNI-OBNYTXPLSA-N
MW576.61 g/mol
LogP1.28
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide (PubChem CID 58676769) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
PubChem CID58676769
Molecular FormulaC30H32N4O8
Molecular Weight576.61 g/mol
Exact Mass576.22
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
SMILESCN(C)c1cc(C(=O)Nc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O8/c1-33(2)18-12-16(29(41)32-14-8-6-5-7-9-14)23(35)20-15(18)10-13-11-17-22(34(3)4)25(37)21(28(31)40)27(39)30(17,42)26(38)19(13)24(20)36/h5-9,12-13,17,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13-,17-,22-,30-/m0/s1
InChIKeyMZJGCCWOTFJWNI-OBNYTXPLSA-N
XLogP1.28
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158535574
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4aR,5aR,12aS)-9-(benzylamino)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476327
S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate
CID 137476498
(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 59518723
(4S,4aS,5aR,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707082
(4S,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653859
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 160911251
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide (CID 58676769) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide is CN(C)c1cc(C(=O)Nc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?
The InChIKey is MZJGCCWOTFJWNI-OBNYTXPLSA-N. The full InChI is InChI=1S/C30H32N4O8/c1-33(2)18-12-16(29(41)32-14-8-6-5-7-9-14)23(35)20-15(18)10-13-11-17-22(34(3)4)25(37)21(28(31)40)27(39)30(17,42)26(38)19(13)24(20)36/h5-9,12-13,17,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13-,17-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide has a molecular weight of 576.61 g/mol, XLogP of 1.28, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide is sourced from PubChem (CID 58676769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).