(2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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

C28H33ClN2O7 — CID 91449238

About (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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 91449238) has the molecular formula C28H33ClN2O7 and a molecular weight of 545.03 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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: 91449238
• Molecular Formula: C28H33ClN2O7
• Molecular Weight: 545.03 g/mol
• Exact Mass: 544.20
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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(-c5ccc(Cl)[nH]5)c4O)C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C28H33ClN2O7/c1-11(2)18-22(34)17(25(30)37)23(35)28(38)24(36)19-21(33)16-12(9-26(19,3)10-27(18,28)4)5-6-13(20(16)32)14-7-8-15(29)31-14/h5-8,11,17-19,22,24,31-32,34,36,38H,9-10H2,1-4H3,(H2,30,37)/t17-,18+,19-,22?,24?,26-,27-,28+/m1/s1
• InChIKey: AHTIDIRNXDBJEK-OGKOLBBYSA-N
• XLogP: 2.22
• TPSA: 173.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.03
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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 91449238) is (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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(-c5ccc(Cl)[nH]5)c4O)C[C@]3(C)C[C@]12C.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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 AHTIDIRNXDBJEK-OGKOLBBYSA-N. The full InChI is InChI=1S/C28H33ClN2O7/c1-11(2)18-22(34)17(25(30)37)23(35)28(38)24(36)19-21(33)16-12(9-26(19,3)10-27(18,28)4)5-6-13(20(16)32)14-7-8-15(29)31-14/h5-8,11,17-19,22,24,31-32,34,36,38H,9-10H2,1-4H3,(H2,30,37)/t17-,18+,19-,22?,24?,26-,27-,28+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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-chloro-1H-pyrrol-2-yl)-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 545.03 g/mol, XLogP of 2.22, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-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 91449238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).