[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate

C56H89ClN4O15 — CID 45482387

About [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate

[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate (PubChem CID 45482387) has the molecular formula C56H89ClN4O15 and a molecular weight of 1093.79 g/mol. Its IUPAC name is [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate
• PubChem CID: 45482387
• Molecular Formula: C56H89ClN4O15
• Molecular Weight: 1093.79 g/mol
• Exact Mass: 1092.60
• IUPAC Name: [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[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)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O
• InChI: InChI=1S/C56H89ClN4O15/c1-15-43-56(10,68)48(75-52(65)59-27-25-39-18-16-17-19-41(39)57)36(6)61(13)31-32(2)29-54(8,67)47(74-51-45(63)42(60(11)12)28-33(3)70-51)34(4)46(35(5)50(64)72-43)73-44-30-55(9,69-14)49(37(7)71-44)76-53(66)58-26-24-38-20-22-40(62)23-21-38/h16-23,32-37,42-49,51,62-63,67-68H,15,24-31H2,1-14H3,(H,58,66)(H,59,65)/t32-,33-,34+,35-,36-,37+,42+,43-,44+,45-,46+,47-,48-,49+,51+,54+,55-,56-/m1/s1
• InChIKey: SSNGZWKBPVHADV-QJVKFNQASA-N
• XLogP: 6.21
• TPSA: 236.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate?

The IUPAC name of [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate (CID 45482387) is [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate.

What is the SMILES notation for [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate?

The canonical SMILES for [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[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)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate?

The InChIKey is SSNGZWKBPVHADV-QJVKFNQASA-N. The full InChI is InChI=1S/C56H89ClN4O15/c1-15-43-56(10,68)48(75-52(65)59-27-25-39-18-16-17-19-41(39)57)36(6)61(13)31-32(2)29-54(8,67)47(74-51-45(63)42(60(11)12)28-33(3)70-51)34(4)46(35(5)50(64)72-43)73-44-30-55(9,69-14)49(37(7)71-44)76-53(66)58-26-24-38-20-22-40(62)23-21-38/h16-23,32-37,42-49,51,62-63,67-68H,15,24-31H2,1-14H3,(H,58,66)(H,59,65)/t32-,33-,34+,35-,36-,37+,42+,43-,44+,45-,46+,47-,48-,49+,51+,54+,55-,56-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate?

[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate has a molecular weight of 1093.79 g/mol, XLogP of 6.21, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-[2-(4-hydroxyphenyl)ethylcarbamoyloxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-[2-(2-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 45482387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).