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

C46H76N2O14 — CID 161057604

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

benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (PubChem CID 161057604) has the molecular formula C46H76N2O14 and a molecular weight of 881.11 g/mol. Its IUPAC name is benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• PubChem CID: 161057604
• Molecular Formula: C46H76N2O14
• Molecular Weight: 881.11 g/mol
• Exact Mass: 880.53
• IUPAC Name: benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H76N2O14/c1-14-34-45(10,53)38(49)30(6)47-23-26(2)21-43(8,52)39(28(4)36(29(5)40(50)59-34)60-35-22-44(9,54-13)46(25-56-46)31(7)58-35)62-41-37(33(48(11)12)20-27(3)57-41)61-42(51)55-24-32-18-16-15-17-19-32/h15-19,26-31,33-39,41,47,49,52-53H,14,20-25H2,1-13H3/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36+,37-,38-,39-,41?,43+,44-,45-,46+/m1/s1
• InChIKey: UCYPGMJHYLJABP-VJAPJSOGSA-N
• XLogP: 4.33
• TPSA: 196.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
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 [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The IUPAC name of benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (CID 161057604) is benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

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

The canonical SMILES for benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is UCYPGMJHYLJABP-VJAPJSOGSA-N. The full InChI is InChI=1S/C46H76N2O14/c1-14-34-45(10,53)38(49)30(6)47-23-26(2)21-43(8,52)39(28(4)36(29(5)40(50)59-34)60-35-22-44(9,54-13)46(25-56-46)31(7)58-35)62-41-37(33(48(11)12)20-27(3)57-41)61-42(51)55-24-32-18-16-15-17-19-32/h15-19,26-31,33-39,41,47,49,52-53H,14,20-25H2,1-13H3/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36+,37-,38-,39-,41?,43+,44-,45-,46+/m1/s1.

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

benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate has a molecular weight of 881.11 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is sourced from PubChem (CID 161057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).