benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

C49H82N2O14 — CID 122629151

About benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (PubChem CID 122629151) has the molecular formula C49H82N2O14 and a molecular weight of 923.19 g/mol. Its IUPAC name is benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• PubChem CID: 122629151
• Molecular Formula: C49H82N2O14
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.58
• IUPAC Name: benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• SMILES: CCCN1C[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)[C@H](OC2C[C@@](C)(OC)[C@@]3(CO3)[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)OCc2ccccc2)[C@](C)(O)C[C@H]1C
• InChI: InChI=1S/C49H82N2O14/c1-15-22-51-26-29(3)41(52)48(11,56)37(16-2)62-43(53)33(7)39(63-38-25-47(10,57-14)49(28-59-49)34(8)61-38)32(6)42(46(9,55)24-30(51)4)65-44-40(36(50(12)13)23-31(5)60-44)64-45(54)58-27-35-20-18-17-19-21-35/h17-21,29-34,36-42,44,52,55-56H,15-16,22-28H2,1-14H3/t29-,30-,31-,32+,33?,34+,36+,37-,38?,39-,40-,41-,42-,44+,46-,47-,48-,49-/m1/s1
• InChIKey: MLZBQNNUDUTVRZ-YHBSNQCNSA-N
• XLogP: 5.45
• TPSA: 187.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The IUPAC name of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (CID 122629151) is benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

What is the SMILES notation for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The canonical SMILES for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is CCCN1C[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)[C@H](OC2C[C@@](C)(OC)[C@@]3(CO3)[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)OCc2ccccc2)[C@](C)(O)C[C@H]1C.

What is the InChIKey of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The InChIKey is MLZBQNNUDUTVRZ-YHBSNQCNSA-N. The full InChI is InChI=1S/C49H82N2O14/c1-15-22-51-26-29(3)41(52)48(11,56)37(16-2)62-43(53)33(7)39(63-38-25-47(10,57-14)49(28-59-49)34(8)61-38)32(6)42(46(9,55)24-30(51)4)65-44-40(36(50(12)13)23-31(5)60-44)64-45(54)58-27-35-20-18-17-19-21-35/h17-21,29-34,36-42,44,52,55-56H,15-16,22-28H2,1-14H3/t29-,30-,31-,32+,33?,34+,36+,37-,38?,39-,40-,41-,42-,44+,46-,47-,48-,49-/m1/s1.

What are the key properties of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate has a molecular weight of 923.19 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is sourced from PubChem (CID 122629151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).