(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H39N3O7 — CID 54698657

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54698657) has the molecular formula C34H39N3O7 and a molecular weight of 601.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54698657
• Molecular Formula: C34H39N3O7
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.28
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@@H]1CC[C@@H](C)N1Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C34H39N3O7/c1-16-8-9-17(2)37(16)15-18-6-5-7-19(12-18)21-10-11-24(38)26-22(21)13-20-14-23-28(36(3)4)30(40)27(33(35)43)32(42)34(23,44)31(41)25(20)29(26)39/h5-7,10-12,16-17,20,23,28,38-39,42,44H,8-9,13-15H2,1-4H3,(H2,35,43)/t16-,17-,20+,23+,28+,34+/m1/s1
• InChIKey: VPOOJKJWFOGGPJ-JDPQMBNDSA-N
• XLogP: 3.00
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54698657) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1CC[C@@H](C)N1Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VPOOJKJWFOGGPJ-JDPQMBNDSA-N. The full InChI is InChI=1S/C34H39N3O7/c1-16-8-9-17(2)37(16)15-18-6-5-7-19(12-18)21-10-11-24(38)26-22(21)13-20-14-23-28(36(3)4)30(40)27(33(35)43)32(42)34(23,44)31(41)25(20)29(26)39/h5-7,10-12,16-17,20,23,28,38-39,42,44H,8-9,13-15H2,1-4H3,(H2,35,43)/t16-,17-,20+,23+,28+,34+/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54698657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).