(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C26H33N3O8 — CID 91437538

About (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91437538) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91437538
• Molecular Formula: C26H33N3O8
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2c(N(C)C)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(C)[C@@H](O)[C@@]21C
• InChI: InChI=1S/C26H33N3O8/c1-10-13-11(28(4)5)8-9-12(30)14(13)17(31)16-21(34)26(37)20(33)15(22(27)35)18(32)19(29(6)7)25(26,3)23(36)24(10,16)2/h8-10,15-16,19,23,30,36-37H,1-7H3,(H2,27,35)/t10-,15?,16?,19+,23-,24+,25+,26+/m0/s1
• InChIKey: PZVQJDKDFYDIRC-VLUYPXRYSA-N
• XLogP: -0.75
• TPSA: 178.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91437538) is (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is C[C@H]1c2c(N(C)C)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(C)[C@@H](O)[C@@]21C.

What is the InChIKey of (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is PZVQJDKDFYDIRC-VLUYPXRYSA-N. The full InChI is InChI=1S/C26H33N3O8/c1-10-13-11(28(4)5)8-9-12(30)14(13)17(31)16-21(34)26(37)20(33)15(22(27)35)18(32)19(29(6)7)25(26,3)23(36)24(10,16)2/h8-10,15-16,19,23,30,36-37H,1-7H3,(H2,27,35)/t10-,15?,16?,19+,23-,24+,25+,26+/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 515.56 g/mol, XLogP of -0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91437538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).