tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate

C46H80N2O15 — CID 73348222

About tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate

tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate (PubChem CID 73348222) has the molecular formula C46H80N2O15 and a molecular weight of 901.14 g/mol. Its IUPAC name is tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate
• PubChem CID: 73348222
• Molecular Formula: C46H80N2O15
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.56
• IUPAC Name: tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate
• 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]2O)[C@](C)(O)C[C@@H](C)[C@H](n2ccc(O)c2C(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H80N2O15/c1-17-31-46(13,56)37(51)25(4)33(48-19-18-30(49)34(48)41(54)63-43(8,9)10)23(2)21-44(11,55)39(62-42-35(50)29(47(14)15)20-24(3)58-42)26(5)36(27(6)40(53)60-31)61-32-22-45(12,57-16)38(52)28(7)59-32/h18-19,23-29,31-33,35-39,42,49-52,55-56H,17,20-22H2,1-16H3/t23-,24-,25+,26+,27-,28+,29+,31-,32+,33+,35-,36+,37-,38+,39-,42+,44-,45-,46-/m1/s1
• InChIKey: RUVWSIGAINFKPQ-ARYHFXRSSA-N
• XLogP: 3.92
• TPSA: 228.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate?

The IUPAC name of tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate (CID 73348222) is tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate 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]2O)[C@](C)(O)C[C@@H](C)[C@H](n2ccc(O)c2C(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate?

The InChIKey is RUVWSIGAINFKPQ-ARYHFXRSSA-N. The full InChI is InChI=1S/C46H80N2O15/c1-17-31-46(13,56)37(51)25(4)33(48-19-18-30(49)34(48)41(54)63-43(8,9)10)23(2)21-44(11,55)39(62-42-35(50)29(47(14)15)20-24(3)58-42)26(5)36(27(6)40(53)60-31)61-32-22-45(12,57-16)38(52)28(7)59-32/h18-19,23-29,31-33,35-39,42,49-52,55-56H,17,20-22H2,1-16H3/t23-,24-,25+,26+,27-,28+,29+,31-,32+,33+,35-,36+,37-,38+,39-,42+,44-,45-,46-/m1/s1.

What are the key properties of tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate?

tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate has a molecular weight of 901.14 g/mol, XLogP of 3.92, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-3-hydroxypyrrole-2-carboxylate is sourced from PubChem (CID 73348222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).