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

C33H42N2O8 — CID 90820658

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

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90820658) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-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-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90820658
• Molecular Formula: C33H42N2O8
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.29
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1ccc(-c2cc(C(C)C)c3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)C[C@@]2(C)C3)cn1
• InChI: InChI=1S/C33H42N2O8/c1-14(2)17-10-18(16-8-9-20(43-7)35-12-16)25(36)21-19(17)11-31(5)13-32(6)23(15(3)4)27(38)22(30(34)41)28(39)33(32,42)29(40)24(31)26(21)37/h8-10,12,14-15,22-24,27,29,36,38,40,42H,11,13H2,1-7H3,(H2,34,41)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1
• InChIKey: ASXMJWZCPXWYPD-FEVXPLAJSA-N
• XLogP: 2.77
• TPSA: 180.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
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,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-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-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90820658) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-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-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-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-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(-c2cc(C(C)C)c3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)C[C@@]2(C)C3)cn1.

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

The InChIKey is ASXMJWZCPXWYPD-FEVXPLAJSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-14(2)17-10-18(16-8-9-20(43-7)35-12-16)25(36)21-19(17)11-31(5)13-32(6)23(15(3)4)27(38)22(30(34)41)28(39)33(32,42)29(40)24(31)26(21)37/h8-10,12,14-15,22-24,27,29,36,38,40,42H,11,13H2,1-7H3,(H2,34,41)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1.

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

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-(6-methoxy-3-pyridinyl)-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90820658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).