1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea

C52H86N4O13 — CID 53248574

IUPAC1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC[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)CN(CCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C52H86N4O13/c1-15-40-52(11,63)44(58)34(7)56(24-23-53-49(61)54-33(6)37-22-18-20-36-19-16-17-21-38(36)37)28-29(2)26-50(9,62)46(69-48-42(57)39(55(12)13)25-30(3)65-48)31(4)43(32(5)47(60)67-40)68-41-27-51(10,64-14)45(59)35(8)66-41/h16-22,29-35,39-46,48,57-59,62-63H,15,23-28H2,1-14H3,(H2,53,54,61)/t29-,30-,31+,32-,33?,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,50-,51-,52-/m1/s1
InChIKeyWJICUBOTELSGTM-XPWUNOOZSA-N
MW975.27 g/mol
LogP4.48
Rot. Bonds12

About 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea

1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 53248574) has the molecular formula C52H86N4O13 and a molecular weight of 975.27 g/mol. Its IUPAC name is 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea
PubChem CID53248574
Molecular FormulaC52H86N4O13
Molecular Weight975.27 g/mol
Exact Mass974.62
IUPAC Name1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC[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)CN(CCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C52H86N4O13/c1-15-40-52(11,63)44(58)34(7)56(24-23-53-49(61)54-33(6)37-22-18-20-36-19-16-17-21-38(36)37)28-29(2)26-50(9,62)46(69-48-42(57)39(55(12)13)25-30(3)65-48)31(4)43(32(5)47(60)67-40)68-41-27-51(10,64-14)45(59)35(8)66-41/h16-22,29-35,39-46,48,57-59,62-63H,15,23-28H2,1-14H3,(H2,53,54,61)/t29-,30-,31+,32-,33?,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,50-,51-,52-/m1/s1
InChIKeyWJICUBOTELSGTM-XPWUNOOZSA-N
XLogP4.48
TPSA221.21 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.27
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea?
The IUPAC name of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea (CID 53248574) is 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea.
What is the SMILES notation for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea?
The canonical SMILES for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea 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)CN(CCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea?
The InChIKey is WJICUBOTELSGTM-XPWUNOOZSA-N. The full InChI is InChI=1S/C52H86N4O13/c1-15-40-52(11,63)44(58)34(7)56(24-23-53-49(61)54-33(6)37-22-18-20-36-19-16-17-21-38(36)37)28-29(2)26-50(9,62)46(69-48-42(57)39(55(12)13)25-30(3)65-48)31(4)43(32(5)47(60)67-40)68-41-27-51(10,64-14)45(59)35(8)66-41/h16-22,29-35,39-46,48,57-59,62-63H,15,23-28H2,1-14H3,(H2,53,54,61)/t29-,30-,31+,32-,33?,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,50-,51-,52-/m1/s1.
What are the key properties of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea?
1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 975.27 g/mol, XLogP of 4.48, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 53248574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).