(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C30H40F3N3O8 — CID 90887289

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90887289) has the molecular formula C30H40F3N3O8 and a molecular weight of 627.66 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90887289
• Molecular Formula: C30H40F3N3O8
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.28
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)CNC(F)(F)F)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
• InChI: InChI=1S/C30H40F3N3O8/c1-11(2)13-7-15(36-16(37)9-35-30(31,32)33)21(38)17-14(13)8-27(5)10-28(6)19(12(3)4)23(40)18(26(34)43)24(41)29(28,44)25(42)20(27)22(17)39/h7,11-12,18-20,23,25,35,38,40,42,44H,8-10H2,1-6H3,(H2,34,43)(H,36,37)/t18-,19+,20-,23?,25?,27-,28-,29+/m1/s1
• InChIKey: PJKQXWSKVFSHFH-NKSWUFPFSA-N
• XLogP: 1.74
• TPSA: 199.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90887289) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(NC(=O)CNC(F)(F)F)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is PJKQXWSKVFSHFH-NKSWUFPFSA-N. The full InChI is InChI=1S/C30H40F3N3O8/c1-11(2)13-7-15(36-16(37)9-35-30(31,32)33)21(38)17-14(13)8-27(5)10-28(6)19(12(3)4)23(40)18(26(34)43)24(41)29(28,44)25(42)20(27)22(17)39/h7,11-12,18-20,23,25,35,38,40,42,44H,8-10H2,1-6H3,(H2,34,43)(H,36,37)/t18-,19+,20-,23?,25?,27-,28-,29+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 627.66 g/mol, XLogP of 1.74, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[2-(trifluoromethylamino)acetyl]amino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).