(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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

C31H44BrNO8 — CID 90867456

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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 90867456) has the molecular formula C31H44BrNO8 and a molecular weight of 638.60 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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: 90867456
• Molecular Formula: C31H44BrNO8
• Molecular Weight: 638.60 g/mol
• Exact Mass: 637.23
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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(C(C)(C)CCCBr)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C31H44BrNO8/c1-13(2)19-23(36)18(26(33)39)24(37)31(41)25(38)20-22(35)17-15(14(3)29(20,6)27(40)30(19,31)7)9-10-16(21(17)34)28(4,5)11-8-12-32/h9-10,13-14,18-20,23,25,27,34,36,38,40-41H,8,11-12H2,1-7H3,(H2,33,39)/t14-,18-,19+,20-,23?,25?,27-,29+,30+,31+/m1/s1
• InChIKey: SQWXRIWYCUGXPN-GLLSGOIZSA-N
• XLogP: 2.56
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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 90867456) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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(C(C)(C)CCCBr)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-(5-bromo-2-methylpentan-2-yl)-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 SQWXRIWYCUGXPN-GLLSGOIZSA-N. The full InChI is InChI=1S/C31H44BrNO8/c1-13(2)19-23(36)18(26(33)39)24(37)31(41)25(38)20-22(35)17-15(14(3)29(20,6)27(40)30(19,31)7)9-10-16(21(17)34)28(4,5)11-8-12-32/h9-10,13-14,18-20,23,25,27,34,36,38,40-41H,8,11-12H2,1-7H3,(H2,33,39)/t14-,18-,19+,20-,23?,25?,27-,29+,30+,31+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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-(5-bromo-2-methylpentan-2-yl)-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 638.60 g/mol, XLogP of 2.56, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-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 90867456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).