1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea

C54H90N4O12S — CID 89250668

IUPAC1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)O)[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)NC(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C54H90N4O12S/c1-14-43-54(10,64)48(61)37(6)58(28-21-27-55-52(71)56-45(40-22-17-15-18-23-40)41-24-19-16-20-25-41)32-33(2)31-53(9,63)49(70-51-46(60)42(57(11)12)30-34(3)66-51)35(4)47(36(5)50(62)68-43)69-44(26-29-65-13)67-39(8)38(7)59/h15-20,22-25,33-39,42-49,51,59-61,63-64H,14,21,26-32H2,1-13H3,(H2,55,56,71)/t33-,34-,35+,36-,37-,38-,39+,42+,43-,44+,46-,47+,48-,49-,51+,53-,54-/m1/s1
InChIKeyKNKKGBQHPOMJEF-JTVWDYHZSA-N
MW1019.40 g/mol
LogP5.16
Rot. Bonds19

About 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea

1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea (PubChem CID 89250668) has the molecular formula C54H90N4O12S and a molecular weight of 1019.40 g/mol. Its IUPAC name is 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
PubChem CID89250668
Molecular FormulaC54H90N4O12S
Molecular Weight1019.40 g/mol
Exact Mass1018.63
IUPAC Name1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)O)[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)NC(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C54H90N4O12S/c1-14-43-54(10,64)48(61)37(6)58(28-21-27-55-52(71)56-45(40-22-17-15-18-23-40)41-24-19-16-20-25-41)32-33(2)31-53(9,63)49(70-51-46(60)42(57(11)12)30-34(3)66-51)35(4)47(36(5)50(62)68-43)69-44(26-29-65-13)67-39(8)38(7)59/h15-20,22-25,33-39,42-49,51,59-61,63-64H,14,21,26-32H2,1-13H3,(H2,55,56,71)/t33-,34-,35+,36-,37-,38-,39+,42+,43-,44+,46-,47+,48-,49-,51+,53-,54-/m1/s1
InChIKeyKNKKGBQHPOMJEF-JTVWDYHZSA-N
XLogP5.16
TPSA204.14 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.40
LogP ≤ 55.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea with MolForge

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Related Compounds

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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(furan-2-ylmethyl)thiourea
CID 89250607
1-benzhydryl-3-[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]thiourea
CID 53319667
1-(1,3-benzodioxol-5-yl)-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea
CID 89250628
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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
CID 89250644
1-(2,3-dihydro-1H-inden-5-yl)-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea
CID 89250689
(2R)-N-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 58699827
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-[(2S,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-phenylthiourea
CID 71590674
1-[3-(diethylamino)propyl]-3-[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]thiourea
CID 53319726
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-fluorophenyl)thiourea
CID 53322939
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 89406933
1-(benzenesulfonyl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-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]urea
CID 10486117
1-(4-bromophenyl)-3-[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]thiourea
CID 53317072

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea (CID 89250668) is 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)O)[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)NC(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea?
The InChIKey is KNKKGBQHPOMJEF-JTVWDYHZSA-N. The full InChI is InChI=1S/C54H90N4O12S/c1-14-43-54(10,64)48(61)37(6)58(28-21-27-55-52(71)56-45(40-22-17-15-18-23-40)41-24-19-16-20-25-41)32-33(2)31-53(9,63)49(70-51-46(60)42(57(11)12)30-34(3)66-51)35(4)47(36(5)50(62)68-43)69-44(26-29-65-13)67-39(8)38(7)59/h15-20,22-25,33-39,42-49,51,59-61,63-64H,14,21,26-32H2,1-13H3,(H2,55,56,71)/t33-,34-,35+,36-,37-,38-,39+,42+,43-,44+,46-,47+,48-,49-,51+,53-,54-/m1/s1.
What are the key properties of 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea?
1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea has a molecular weight of 1019.40 g/mol, XLogP of 5.16, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea is sourced from PubChem (CID 89250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).