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-(2-phenylethyl)urea

C48H84N4O13 — CID 53248534

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-(2-phenylethyl)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)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H84N4O13/c1-14-36-48(10,59)40(54)32(6)52(23-22-50-45(57)49-21-20-34-18-16-15-17-19-34)27-28(2)25-46(8,58)42(65-44-38(53)35(51(11)12)24-29(3)61-44)30(4)39(31(5)43(56)63-36)64-37-26-47(9,60-13)41(55)33(7)62-37/h15-19,28-33,35-42,44,53-55,58-59H,14,20-27H2,1-13H3,(H2,49,50,57)/t28-,29-,30+,31-,32-,33+,35+,36-,37+,38-,39+,40-,41+,42-,44+,46-,47-,48-/m1/s1
InChIKeyWNZFYFIWGDTUPD-GWRUIMLNSA-N
MW925.21 g/mol
LogP2.81
Rot. Bonds13

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-(2-phenylethyl)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-(2-phenylethyl)urea (PubChem CID 53248534) has the molecular formula C48H84N4O13 and a molecular weight of 925.21 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-(2-phenylethyl)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-(2-phenylethyl)urea
PubChem CID53248534
Molecular FormulaC48H84N4O13
Molecular Weight925.21 g/mol
Exact Mass924.60
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-(2-phenylethyl)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)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H84N4O13/c1-14-36-48(10,59)40(54)32(6)52(23-22-50-45(57)49-21-20-34-18-16-15-17-19-34)27-28(2)25-46(8,58)42(65-44-38(53)35(51(11)12)24-29(3)61-44)30(4)39(31(5)43(56)63-36)64-37-26-47(9,60-13)41(55)33(7)62-37/h15-19,28-33,35-42,44,53-55,58-59H,14,20-27H2,1-13H3,(H2,49,50,57)/t28-,29-,30+,31-,32-,33+,35+,36-,37+,38-,39+,40-,41+,42-,44+,46-,47-,48-/m1/s1
InChIKeyWNZFYFIWGDTUPD-GWRUIMLNSA-N
XLogP2.81
TPSA221.21 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.21
LogP ≤ 52.81
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-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)urea (CID 53248534) 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-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)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)NCCc2ccccc2)[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-(2-phenylethyl)urea?
The InChIKey is WNZFYFIWGDTUPD-GWRUIMLNSA-N. The full InChI is InChI=1S/C48H84N4O13/c1-14-36-48(10,59)40(54)32(6)52(23-22-50-45(57)49-21-20-34-18-16-15-17-19-34)27-28(2)25-46(8,58)42(65-44-38(53)35(51(11)12)24-29(3)61-44)30(4)39(31(5)43(56)63-36)64-37-26-47(9,60-13)41(55)33(7)62-37/h15-19,28-33,35-42,44,53-55,58-59H,14,20-27H2,1-13H3,(H2,49,50,57)/t28-,29-,30+,31-,32-,33+,35+,36-,37+,38-,39+,40-,41+,42-,44+,46-,47-,48-/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-(2-phenylethyl)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-(2-phenylethyl)urea has a molecular weight of 925.21 g/mol, XLogP of 2.81, 13 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-(2-phenylethyl)urea is sourced from PubChem (CID 53248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).