[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate

C44H70BrNO13 — CID 10056576

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate (PubChem CID 10056576) has the molecular formula C44H70BrNO13 and a molecular weight of 900.94 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate
• PubChem CID: 10056576
• Molecular Formula: C44H70BrNO13
• Molecular Weight: 900.94 g/mol
• Exact Mass: 899.40
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccc(Br)cc2)[C@]2(C)C[C@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C44H70BrNO13/c1-14-31-44(10,51)36(47)24(4)33-22(2)20-43(9,59-33)38(25(5)34(26(6)39(49)55-31)56-32-21-42(8,52-13)37(48)27(7)54-32)58-41-35(30(46(11)12)19-23(3)53-41)57-40(50)28-15-17-29(45)18-16-28/h15-18,22-27,30-38,41,47-48,51H,14,19-21H2,1-13H3/t22-,23+,24-,25-,26+,27+,30-,31+,32-,33+,34-,35+,36+,37+,38+,41-,42-,43-,44+/m0/s1
• InChIKey: XQYJMOYZJADCJP-XFSUMXTCSA-N
• XLogP: 5.25
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.94
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate (CID 10056576) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccc(Br)cc2)[C@]2(C)C[C@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate?

The InChIKey is XQYJMOYZJADCJP-XFSUMXTCSA-N. The full InChI is InChI=1S/C44H70BrNO13/c1-14-31-44(10,51)36(47)24(4)33-22(2)20-43(9,59-33)38(25(5)34(26(6)39(49)55-31)56-32-21-42(8,52-13)37(48)27(7)54-32)58-41-35(30(46(11)12)19-23(3)53-41)57-40(50)28-15-17-29(45)18-16-28/h15-18,22-27,30-38,41,47-48,51H,14,19-21H2,1-13H3/t22-,23+,24-,25-,26+,27+,30-,31+,32-,33+,34-,35+,36+,37+,38+,41-,42-,43-,44+/m0/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate has a molecular weight of 900.94 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate is sourced from PubChem (CID 10056576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).