(2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C37H44N2O7 — CID 90858785

About (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90858785) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90858785
• Molecular Formula: C37H44N2O7
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.31
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-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)c(C(C)(C)C)cc(-c5cnc6ccccc6c5)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C37H44N2O7/c1-17(2)26-30(42)25(33(38)45)31(43)37(46)32(44)27-29(41)24-21(14-35(27,6)16-36(26,37)7)20(13-22(28(24)40)34(3,4)5)19-12-18-10-8-9-11-23(18)39-15-19/h8-13,15,17,25-27,30,32,40,42,44,46H,14,16H2,1-7H3,(H2,38,45)/t25-,26+,27-,30?,32?,35-,36-,37+/m1/s1
• InChIKey: AKXPWGSHWWIMAU-YTWRMESMSA-N
• XLogP: 4.09
• TPSA: 171.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
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,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90858785) is (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-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-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-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)c(C(C)(C)C)cc(-c5cnc6ccccc6c5)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is AKXPWGSHWWIMAU-YTWRMESMSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-17(2)26-30(42)25(33(38)45)31(43)37(46)32(44)27-29(41)24-21(14-35(27,6)16-36(26,37)7)20(13-22(28(24)40)34(3,4)5)19-12-18-10-8-9-11-23(18)39-15-19/h8-13,15,17,25-27,30,32,40,42,44,46H,14,16H2,1-7H3,(H2,38,45)/t25-,26+,27-,30?,32?,35-,36-,37+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 4.09, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).