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

C36H41F6N3O8 — CID 90790501

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

(2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90790501) has the molecular formula C36H41F6N3O8 and a molecular weight of 757.72 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90790501
• Molecular Formula: C36H41F6N3O8
• Molecular Weight: 757.72 g/mol
• Exact Mass: 757.28
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)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/C36H41F6N3O8/c1-13(2)18-10-20(45-31(52)44-17-8-15(35(37,38)39)7-16(9-17)36(40,41)42)25(46)21-19(18)11-32(5)12-33(6)23(14(3)4)27(48)22(30(43)51)28(49)34(33,53)29(50)24(32)26(21)47/h7-10,13-14,22-24,27,29,46,48,50,53H,11-12H2,1-6H3,(H2,43,51)(H2,44,45,52)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1
• InChIKey: IYNFNYVROWDQMU-KHQWDAEVSA-N
• XLogP: 5.38
• TPSA: 199.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90790501) is (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

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

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)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)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is IYNFNYVROWDQMU-KHQWDAEVSA-N. The full InChI is InChI=1S/C36H41F6N3O8/c1-13(2)18-10-20(45-31(52)44-17-8-15(35(37,38)39)7-16(9-17)36(40,41)42)25(46)21-19(18)11-32(5)12-33(6)23(14(3)4)27(48)22(30(43)51)28(49)34(33,53)29(50)24(32)26(21)47/h7-10,13-14,22-24,27,29,46,48,50,53H,11-12H2,1-6H3,(H2,43,51)(H2,44,45,52)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1.

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

(2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 757.72 g/mol, XLogP of 5.38, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90790501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).