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

C33H41NO10 — CID 91390057

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

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91390057) has the molecular formula C33H41NO10 and a molecular weight of 611.69 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91390057
• Molecular Formula: C33H41NO10
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.27
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1cc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc(OC)c1OC
• InChI: InChI=1S/C33H41NO10/c1-14(2)23-26(37)22(30(34)40)28(38)33(41)29(39)24-25(36)21-17(12-31(24,3)13-32(23,33)4)16(8-9-18(21)35)15-10-19(42-5)27(44-7)20(11-15)43-6/h8-11,14,22-24,26,29,35,37,39,41H,12-13H2,1-7H3,(H2,34,40)/t22-,23+,24-,26?,29?,31-,32-,33+/m1/s1
• InChIKey: RRJCGLOJROTAOL-UNAAYFQISA-N
• XLogP: 2.27
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91390057) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1cc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc(OC)c1OC.

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

The InChIKey is RRJCGLOJROTAOL-UNAAYFQISA-N. The full InChI is InChI=1S/C33H41NO10/c1-14(2)23-26(37)22(30(34)40)28(38)33(41)29(39)24-25(36)21-17(12-31(24,3)13-32(23,33)4)16(8-9-18(21)35)15-10-19(42-5)27(44-7)20(11-15)43-6/h8-11,14,22-24,26,29,35,37,39,41H,12-13H2,1-7H3,(H2,34,40)/t22-,23+,24-,26?,29?,31-,32-,33+/m1/s1.

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

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).