(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C29H42N4O7 — CID 126547776

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547776) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 126547776
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)CCNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C29H42N4O7/c1-13(2)7-8-31-12-15-11-18(32(3)4)16-9-14-10-17-22(33(5)6)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(35)20(16)23(15)34/h11,13-14,17,21-22,25,31,34-36,40H,7-10,12H2,1-6H3,(H2,30,39)/t14-,17-,21?,22-,25?,29-/m0/s1
• InChIKey: ZWRXKNDAKPIOLH-GECKJTBBSA-N
• XLogP: 0.33
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547776) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CC(C)CCNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

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

The InChIKey is ZWRXKNDAKPIOLH-GECKJTBBSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-13(2)7-8-31-12-15-11-18(32(3)4)16-9-14-10-17-22(33(5)6)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(35)20(16)23(15)34/h11,13-14,17,21-22,25,31,34-36,40H,7-10,12H2,1-6H3,(H2,30,39)/t14-,17-,21?,22-,25?,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 0.33, 8 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)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).