(3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone

C51H85N5O12 — CID 153311414

About (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone

(3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone (PubChem CID 153311414) has the molecular formula C51H85N5O12 and a molecular weight of 960.26 g/mol. Its IUPAC name is (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone
• PubChem CID: 153311414
• Molecular Formula: C51H85N5O12
• Molecular Weight: 960.26 g/mol
• Exact Mass: 959.62
• IUPAC Name: (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone
• SMILES: CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C51H85N5O12/c1-29(2)24-37-47(61)56-23-17-20-38(56)48(62)55(12)28-30(3)26-50(8,63)44(68-49-41(57)39(54(10)11)25-31(4)65-49)32(5)42(67-40-27-51(9,64-13)43(58)34(7)66-40)33(6)45(59)52-36(46(60)53-37)22-21-35-18-15-14-16-19-35/h14-16,18-19,29-34,36-44,49,57-58,63H,17,20-28H2,1-13H3,(H,52,59)(H,53,60)/t30-,31-,32+,33-,34+,36-,37+,38-,39+,40+,41-,42-,43+,44-,49+,50-,51-/m1/s1
• InChIKey: FVOUMOZWPGWZCM-RRRWFVMHSA-N
• XLogP: 3.24
• TPSA: 208.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.26
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone?

The IUPAC name of (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone (CID 153311414) is (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone.

What is the SMILES notation for (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone?

The canonical SMILES for (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone is CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone?

The InChIKey is FVOUMOZWPGWZCM-RRRWFVMHSA-N. The full InChI is InChI=1S/C51H85N5O12/c1-29(2)24-37-47(61)56-23-17-20-38(56)48(62)55(12)28-30(3)26-50(8,63)44(68-49-41(57)39(54(10)11)25-31(4)65-49)32(5)42(67-40-27-51(9,64-13)43(58)34(7)66-40)33(6)45(59)52-36(46(60)53-37)22-21-35-18-15-14-16-19-35/h14-16,18-19,29-34,36-44,49,57-58,63H,17,20-28H2,1-13H3,(H,52,59)(H,53,60)/t30-,31-,32+,33-,34+,36-,37+,38-,39+,40+,41-,42-,43+,44-,49+,50-,51-/m1/s1.

What are the key properties of (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone?

(3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone has a molecular weight of 960.26 g/mol, XLogP of 3.24, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9R,10R,11S,12R,13R,15R,19R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,11,13,15,17-pentamethyl-3-(2-methylpropyl)-6-(2-phenylethyl)-1,4,7,17-tetrazabicyclo[17.3.0]docosane-2,5,8,18-tetrone is sourced from PubChem (CID 153311414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).