(2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C34H56BrN3O8 — CID 135820761

About (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 135820761) has the molecular formula C34H56BrN3O8 and a molecular weight of 714.74 g/mol. Its IUPAC name is (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 135820761
• Molecular Formula: C34H56BrN3O8
• Molecular Weight: 714.74 g/mol
• Exact Mass: 713.33
• IUPAC Name: (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC[C@@H]1OC(=O)C(C)(Br)C(=O)[C@H](C)[C@H](O[C@@H]2C[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C34H56BrN3O8/c1-12-24-34(8)27-20(4)25(36-13-14-38(27)31(42)46-34)19(3)17-32(6,43-11)29(21(5)28(40)33(7,35)30(41)45-24)44-23-16-18(2)15-22(26(23)39)37(9)10/h18-24,26-27,29,39H,12-17H2,1-11H3/t18-,19-,20-,21+,22+,23-,24+,26-,27-,29+,32+,33?,34-/m1/s1
• InChIKey: RZTFDQWTFKFQTM-APLZLGQUSA-N
• XLogP: 4.26
• TPSA: 127.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.74
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 135820761) is (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@@H]1OC(=O)C(C)(Br)C(=O)[C@H](C)[C@H](O[C@@H]2C[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

What is the InChIKey of (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is RZTFDQWTFKFQTM-APLZLGQUSA-N. The full InChI is InChI=1S/C34H56BrN3O8/c1-12-24-34(8)27-20(4)25(36-13-14-38(27)31(42)46-34)19(3)17-32(6,43-11)29(21(5)28(40)33(7,35)30(41)45-24)44-23-16-18(2)15-22(26(23)39)37(9)10/h18-24,26-27,29,39H,12-17H2,1-11H3/t18-,19-,20-,21+,22+,23-,24+,26-,27-,29+,32+,33?,34-/m1/s1.

What are the key properties of (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 714.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,6R,11S,12S,19S,20R)-8-bromo-5-[(1R,2R,3S,5R)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 135820761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).