(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H40N4O7 — CID 159094404

About (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159094404) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 159094404
• Molecular Formula: C30H40N4O7
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.29
• IUPAC Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)CN(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2C1N(C)C
• InChI: InChI=1S/C30H40N4O7/c1-14-21(29(31)40)27(38)30(41)19(24(14)34(6)7)11-16-10-18-20(33(4)5)12-15(8-9-17(35)13-32(2)3)25(36)23(18)26(37)22(16)28(30)39/h12,16,19,24,36-37,41H,8-11,13H2,1-7H3,(H2,31,40)/t16-,19-,24?,30+/m0/s1
• InChIKey: AOJBIEBFTVXEQR-RDZIEYMYSA-N
• XLogP: 0.60
• TPSA: 164.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159094404) is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)CN(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2C1N(C)C.

What is the InChIKey of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AOJBIEBFTVXEQR-RDZIEYMYSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-14-21(29(31)40)27(38)30(41)19(24(14)34(6)7)11-16-10-18-20(33(4)5)12-15(8-9-17(35)13-32(2)3)25(36)23(18)26(37)22(16)28(30)39/h12,16,19,24,36-37,41H,8-11,13H2,1-7H3,(H2,31,40)/t16-,19-,24?,30+/m0/s1.

What are the key properties of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)-3-oxobutyl]-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159094404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).