1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea

C54H88N4O13S — CID 53318318

IUPAC1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea
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(CCCNC(=S)Nc2cccc(-c3ccccc3)c2OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C54H88N4O13S/c1-15-41-54(10,64)46(60)35(6)58(26-20-25-55-51(72)56-39-24-19-23-38(45(39)65-13)37-21-17-16-18-22-37)30-31(2)28-52(8,63)48(71-50-43(59)40(57(11)12)27-32(3)67-50)33(4)44(34(5)49(62)69-41)70-42-29-53(9,66-14)47(61)36(7)68-42/h16-19,21-24,31-36,40-44,46-48,50,59-61,63-64H,15,20,25-30H2,1-14H3,(H2,55,56,72)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,46-,47+,48-,50+,52-,53-,54-/m1/s1
InChIKeyHIXGYCMKEXOYFP-MOEPTNIMSA-N
MW1033.38 g/mol
LogP5.32
Rot. Bonds14

About 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea

1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea (PubChem CID 53318318) has the molecular formula C54H88N4O13S and a molecular weight of 1033.38 g/mol. Its IUPAC name is 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea
PubChem CID53318318
Molecular FormulaC54H88N4O13S
Molecular Weight1033.38 g/mol
Exact Mass1032.61
IUPAC Name1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea
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(CCCNC(=S)Nc2cccc(-c3ccccc3)c2OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C54H88N4O13S/c1-15-41-54(10,64)46(60)35(6)58(26-20-25-55-51(72)56-39-24-19-23-38(45(39)65-13)37-21-17-16-18-22-37)30-31(2)28-52(8,63)48(71-50-43(59)40(57(11)12)27-32(3)67-50)33(4)44(34(5)49(62)69-41)70-42-29-53(9,66-14)47(61)36(7)68-42/h16-19,21-24,31-36,40-44,46-48,50,59-61,63-64H,15,20,25-30H2,1-14H3,(H2,55,56,72)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,46-,47+,48-,50+,52-,53-,54-/m1/s1
InChIKeyHIXGYCMKEXOYFP-MOEPTNIMSA-N
XLogP5.32
TPSA213.37 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.38
LogP ≤ 55.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea?
The IUPAC name of 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea (CID 53318318) is 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea.
What is the SMILES notation for 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea?
The canonical SMILES for 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea 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(CCCNC(=S)Nc2cccc(-c3ccccc3)c2OC)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea?
The InChIKey is HIXGYCMKEXOYFP-MOEPTNIMSA-N. The full InChI is InChI=1S/C54H88N4O13S/c1-15-41-54(10,64)46(60)35(6)58(26-20-25-55-51(72)56-39-24-19-23-38(45(39)65-13)37-21-17-16-18-22-37)30-31(2)28-52(8,63)48(71-50-43(59)40(57(11)12)27-32(3)67-50)33(4)44(34(5)49(62)69-41)70-42-29-53(9,66-14)47(61)36(7)68-42/h16-19,21-24,31-36,40-44,46-48,50,59-61,63-64H,15,20,25-30H2,1-14H3,(H2,55,56,72)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,46-,47+,48-,50+,52-,53-,54-/m1/s1.
What are the key properties of 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea?
1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea has a molecular weight of 1033.38 g/mol, XLogP of 5.32, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(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]propyl]-3-(2-methoxy-3-phenylphenyl)thiourea is sourced from PubChem (CID 53318318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).