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

C29H37N3O8 — CID 140505994

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505994) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505994
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCc1cc(CNC(=O)CC(C)C)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
• InChI: InChI=1S/C29H37N3O8/c1-6-13-8-15(11-31-18(33)7-12(2)3)23(34)20-16(13)9-14-10-17-22(32(4)5)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h8,12,14,17,22,34-35,38,40H,6-7,9-11H2,1-5H3,(H2,30,39)(H,31,33)/t14-,17-,22-,29-/m0/s1
• InChIKey: PVCVVGWZGLCCJT-APUYUXPVSA-N
• XLogP: 1.19
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505994) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-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-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(CNC(=O)CC(C)C)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-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PVCVVGWZGLCCJT-APUYUXPVSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-6-13-8-15(11-31-18(33)7-12(2)3)23(34)20-16(13)9-14-10-17-22(32(4)5)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h8,12,14,17,22,34-35,38,40H,6-7,9-11H2,1-5H3,(H2,30,39)(H,31,33)/t14-,17-,22-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 1.19, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).