(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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

C30H34F2N2O8 — CID 90728163

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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 90728163) has the molecular formula C30H34F2N2O8 and a molecular weight of 588.60 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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: 90728163
• Molecular Formula: C30H34F2N2O8
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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](Cc4cc(F)cc(F)n4)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C30H34F2N2O8/c1-11(2)20-23(37)19(26(33)40)24(38)30(42)25(39)21-22(36)18-14(6-5-7-16(18)35)15(28(21,3)27(41)29(20,30)4)10-13-8-12(31)9-17(32)34-13/h5-9,11,15,19-21,23,25,27,35,37,39,41-42H,10H2,1-4H3,(H2,33,40)/t15-,19-,20+,21-,23?,25?,27-,28+,29+,30+/m1/s1
• InChIKey: XVUZZILQDZDQCM-CQPYKJOTSA-N
• XLogP: 1.00
• TPSA: 191.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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 90728163) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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](Cc4cc(F)cc(F)n4)[C@]3(C)[C@@H](O)[C@]12C.

What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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 XVUZZILQDZDQCM-CQPYKJOTSA-N. The full InChI is InChI=1S/C30H34F2N2O8/c1-11(2)20-23(37)19(26(33)40)24(38)30(42)25(39)21-22(36)18-14(6-5-7-16(18)35)15(28(21,3)27(41)29(20,30)4)10-13-8-12(31)9-17(32)34-13/h5-9,11,15,19-21,23,25,27,35,37,39,41-42H,10H2,1-4H3,(H2,33,40)/t15-,19-,20+,21-,23?,25?,27-,28+,29+,30+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)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-[(4,6-difluoro-2-pyridinyl)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 588.60 g/mol, XLogP of 1.00, 4 rotatable bonds, 6 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)-6-[(4,6-difluoro-2-pyridinyl)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 90728163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).