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

C35H42F3N3O9 — CID 91545408

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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91545408) has the molecular formula C35H42F3N3O9 and a molecular weight of 705.73 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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91545408
• Molecular Formula: C35H42F3N3O9
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.29
• 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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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/C35H42F3N3O9/c1-14(2)18-11-20(41-31(48)40-16-7-9-17(10-8-16)50-35(36,37)38)25(42)21-19(18)12-32(5)13-33(6)23(15(3)4)27(44)22(30(39)47)28(45)34(33,49)29(46)24(32)26(21)43/h7-11,14-15,22-24,27,29,42,44,46,49H,12-13H2,1-6H3,(H2,39,47)(H2,40,41,48)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1
• InChIKey: XEYGEPKGAZZKCM-KHQWDAEVSA-N
• XLogP: 4.24
• TPSA: 208.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	4.24
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'}

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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91545408) 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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is XEYGEPKGAZZKCM-KHQWDAEVSA-N. The full InChI is InChI=1S/C35H42F3N3O9/c1-14(2)18-11-20(41-31(48)40-16-7-9-17(10-8-16)50-35(36,37)38)25(42)21-19(18)12-32(5)13-33(6)23(15(3)4)27(44)22(30(39)47)28(45)34(33,49)29(46)24(32)26(21)43/h7-11,14-15,22-24,27,29,42,44,46,49H,12-13H2,1-6H3,(H2,39,47)(H2,40,41,48)/t22-,23+,24-,27?,29?,32-,33-,34+/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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 705.73 g/mol, XLogP of 4.24, 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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91545408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).