(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C33H40BrN3O9 — CID 91574169

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91574169) has the molecular formula C33H40BrN3O9 and a molecular weight of 702.60 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91574169
• Molecular Formula: C33H40BrN3O9
• Molecular Weight: 702.60 g/mol
• Exact Mass: 701.19
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-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(NC(=O)Nc5ccc(CBr)cc5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C33H40BrN3O9/c1-13(2)21-25(40)20(28(35)43)26(41)33(46)27(42)22-24(39)19-17(14(3)31(22,4)29(44)32(21,33)5)10-11-18(23(19)38)37-30(45)36-16-8-6-15(12-34)7-9-16/h6-11,13-14,20-22,25,27,29,38,40,42,44,46H,12H2,1-5H3,(H2,35,43)(H2,36,37,45)/t14-,20-,21+,22-,25?,27?,29-,31+,32+,33+/m1/s1
• InChIKey: REZKFWQNZPPMMC-BCKPAKRZSA-N
• XLogP: 2.64
• TPSA: 219.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91574169) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-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,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-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(NC(=O)Nc5ccc(CBr)cc5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.

What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is REZKFWQNZPPMMC-BCKPAKRZSA-N. The full InChI is InChI=1S/C33H40BrN3O9/c1-13(2)21-25(40)20(28(35)43)26(41)33(46)27(42)22-24(39)19-17(14(3)31(22,4)29(44)32(21,33)5)10-11-18(23(19)38)37-30(45)36-16-8-6-15(12-34)7-9-16/h6-11,13-14,20-22,25,27,29,38,40,42,44,46H,12H2,1-5H3,(H2,35,43)(H2,36,37,45)/t14-,20-,21+,22-,25?,27?,29-,31+,32+,33+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 702.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91574169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).