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

C31H35F2NO8 — CID 91394116

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

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91394116) has the molecular formula C31H35F2NO8 and a molecular weight of 587.62 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91394116
• Molecular Formula: C31H35F2NO8
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.23
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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](Cc4ccc(F)cc4F)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C31H35F2NO8/c1-12(2)21-24(37)20(27(34)40)25(38)31(42)26(39)22-23(36)19-15(6-5-7-18(19)35)16(29(22,3)28(41)30(21,31)4)10-13-8-9-14(32)11-17(13)33/h5-9,11-12,16,20-22,24,26,28,35,37,39,41-42H,10H2,1-4H3,(H2,34,40)/t16-,20-,21+,22-,24?,26?,28-,29+,30+,31+/m1/s1
• InChIKey: OTORLQHPQBLHCK-LHEYZRTLSA-N
• XLogP: 1.61
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91394116) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-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](Cc4ccc(F)cc4F)[C@]3(C)[C@@H](O)[C@]12C.

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

The InChIKey is OTORLQHPQBLHCK-LHEYZRTLSA-N. The full InChI is InChI=1S/C31H35F2NO8/c1-12(2)21-24(37)20(27(34)40)25(38)31(42)26(39)22-23(36)19-15(6-5-7-18(19)35)16(29(22,3)28(41)30(21,31)4)10-13-8-9-14(32)11-17(13)33/h5-9,11-12,16,20-22,24,26,28,35,37,39,41-42H,10H2,1-4H3,(H2,34,40)/t16-,20-,21+,22-,24?,26?,28-,29+,30+,31+/m1/s1.

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

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 1.61, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91394116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).