(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C27H33F5N2O8 — CID 91051036

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91051036) has the molecular formula C27H33F5N2O8 and a molecular weight of 608.56 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91051036
• Molecular Formula: C27H33F5N2O8
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.22
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)cccc4[C@@H](CNC(F)(F)C(F)(F)F)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C27H33F5N2O8/c1-9(2)15-18(37)14(21(33)40)19(38)25(42)20(39)16-17(36)13-10(6-5-7-12(13)35)11(8-34-27(31,32)26(28,29)30)23(16,3)22(41)24(15,25)4/h5-7,9,11,14-16,18,20,22,34-35,37,39,41-42H,8H2,1-4H3,(H2,33,40)/t11-,14-,15+,16-,18?,20?,22-,23+,24+,25+/m1/s1
• InChIKey: NTNDCSSUHIGKGH-BRBBTXKJSA-N
• XLogP: 0.83
• TPSA: 190.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	0.83
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91051036) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)cccc4[C@@H](CNC(F)(F)C(F)(F)F)[C@]3(C)[C@@H](O)[C@]12C.

What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is NTNDCSSUHIGKGH-BRBBTXKJSA-N. The full InChI is InChI=1S/C27H33F5N2O8/c1-9(2)15-18(37)14(21(33)40)19(38)25(42)20(39)16-17(36)13-10(6-5-7-12(13)35)11(8-34-27(31,32)26(28,29)30)23(16,3)22(41)24(15,25)4/h5-7,9,11,14-16,18,20,22,34-35,37,39,41-42H,8H2,1-4H3,(H2,33,40)/t11-,14-,15+,16-,18?,20?,22-,23+,24+,25+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 608.56 g/mol, XLogP of 0.83, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).