(2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C35H44N2O8 — CID 90688248

About (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90688248) has the molecular formula C35H44N2O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90688248
• Molecular Formula: C35H44N2O8
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.31
• IUPAC Name: (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CCC(=O)C[C@@H]1[C@@]2(C)[C@H](CNc3ccccc3)c3cccc(O)c3C(=O)[C@@H]2C(O)[C@@]2(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]12C
• InChI: InChI=1S/C35H44N2O8/c1-6-19(38)15-23-33(4)21(16-37-18-11-8-7-9-12-18)20-13-10-14-22(39)24(20)28(40)27(33)31(43)35(45)30(42)25(32(36)44)29(41)26(17(2)3)34(23,35)5/h7-14,17,21,23,25-27,29,31,37,39,41,43,45H,6,15-16H2,1-5H3,(H2,36,44)/t21-,23-,25-,26+,27-,29?,31?,33-,34-,35+/m1/s1
• InChIKey: UGSRSUZUTCXMLD-ZLMUCSDZSA-N
• XLogP: 2.82
• TPSA: 187.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90688248) is (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CCC(=O)C[C@@H]1[C@@]2(C)[C@H](CNc3ccccc3)c3cccc(O)c3C(=O)[C@@H]2C(O)[C@@]2(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]12C.

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

The InChIKey is UGSRSUZUTCXMLD-ZLMUCSDZSA-N. The full InChI is InChI=1S/C35H44N2O8/c1-6-19(38)15-23-33(4)21(16-37-18-11-8-7-9-12-18)20-13-10-14-22(39)24(20)28(40)27(33)31(43)35(45)30(42)25(32(36)44)29(41)26(17(2)3)34(23,35)5/h7-14,17,21,23,25-27,29,31,37,39,41,43,45H,6,15-16H2,1-5H3,(H2,36,44)/t21-,23-,25-,26+,27-,29?,31?,33-,34-,35+/m1/s1.

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

(2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 620.74 g/mol, XLogP of 2.82, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5R,5aS,6S,11aS,12aR)-6-(anilinomethyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-5-(2-oxobutyl)-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90688248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).