(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C40H48N2O8 — CID 91292503

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91292503) has the molecular formula C40H48N2O8 and a molecular weight of 684.83 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91292503
• Molecular Formula: C40H48N2O8
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.34
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1ccc(CNCc2cccc(C)c2)cc1-c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
• InChI: InChI=1S/C40H48N2O8/c1-20(2)31-34(45)30(37(41)48)35(46)40(49)36(47)32-33(44)29-26(16-38(32,4)19-39(31,40)5)24(11-12-27(29)43)25-15-23(10-13-28(25)50-6)18-42-17-22-9-7-8-21(3)14-22/h7-15,20,30-32,34,36,42-43,45,47,49H,16-19H2,1-6H3,(H2,41,48)/t30-,31+,32-,34?,36?,38-,39-,40+/m1/s1
• InChIKey: HBQJPJLIIMNOJB-REGBKKMKSA-N
• XLogP: 3.85
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91292503) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(CNCc2cccc(C)c2)cc1-c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is HBQJPJLIIMNOJB-REGBKKMKSA-N. The full InChI is InChI=1S/C40H48N2O8/c1-20(2)31-34(45)30(37(41)48)35(46)40(49)36(47)32-33(44)29-26(16-38(32,4)19-39(31,40)5)24(11-12-27(29)43)25-15-23(10-13-28(25)50-6)18-42-17-22-9-7-8-21(3)14-22/h7-15,20,30-32,34,36,42-43,45,47,49H,16-19H2,1-6H3,(H2,41,48)/t30-,31+,32-,34?,36?,38-,39-,40+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 684.83 g/mol, XLogP of 3.85, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91292503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).