(2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C33H38N2O9 — CID 90725332

About (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90725332) has the molecular formula C33H38N2O9 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90725332
• Molecular Formula: C33H38N2O9
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.26
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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(ccc(Cc5c(O)c6cc[nH]cc-6c5O)c4O)C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C33H38N2O9/c1-13(2)21-27(40)20(30(34)43)28(41)33(44)29(42)22-26(39)19-15(10-31(22,3)12-32(21,33)4)6-5-14(23(19)36)9-17-24(37)16-7-8-35-11-18(16)25(17)38/h5-8,11,13,20-22,27,29,35-38,40,42,44H,9-10,12H2,1-4H3,(H2,34,43)/t20-,21+,22-,27?,29?,31-,32-,33+/m1/s1
• InChIKey: PISALXMXNXCDER-QGIXBJJZSA-N
• XLogP: 2.01
• TPSA: 214.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	8
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)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90725332) is (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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(ccc(Cc5c(O)c6cc[nH]cc-6c5O)c4O)C[C@]3(C)C[C@]12C.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is PISALXMXNXCDER-QGIXBJJZSA-N. The full InChI is InChI=1S/C33H38N2O9/c1-13(2)21-27(40)20(30(34)43)28(41)33(44)29(42)22-26(39)19-15(10-31(22,3)12-32(21,33)4)6-5-14(23(19)36)9-17-24(37)16-7-8-35-11-18(16)25(17)38/h5-8,11,13,20-22,27,29,35-38,40,42,44H,9-10,12H2,1-4H3,(H2,34,43)/t20-,21+,22-,27?,29?,31-,32-,33+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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 606.67 g/mol, XLogP of 2.01, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-[(5,7-dihydroxy-2H-cyclopenta[c]pyridin-6-yl)methyl]-3,10,12,12a-tetrahydroxy-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 90725332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).