1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

C39H67FN4O12S — CID 10418056

IUPAC1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](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(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C39H67FN4O12S/c1-11-30-39(8,51)33(47)26(6)44(18-12-17-41-37(49)42-57(52,53)28-15-13-27(40)14-16-28)21-22(2)20-38(7,50)34(24(4)31(45)25(5)35(48)55-30)56-36-32(46)29(43(9)10)19-23(3)54-36/h13-16,22-26,29-34,36,45-47,50-51H,11-12,17-21H2,1-10H3,(H2,41,42,49)/t22-,23+,24-,25+,26-,29+,30-,31+,32+,33-,34-,36-,38-,39-/m1/s1
InChIKeyQTIVEWWUPBRWNZ-INWVGUCMSA-N
MW835.05 g/mol
LogP1.56
Rot. Bonds10

About 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 10418056) has the molecular formula C39H67FN4O12S and a molecular weight of 835.05 g/mol. Its IUPAC name is 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID10418056
Molecular FormulaC39H67FN4O12S
Molecular Weight835.05 g/mol
Exact Mass834.45
IUPAC Name1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](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(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C39H67FN4O12S/c1-11-30-39(8,51)33(47)26(6)44(18-12-17-41-37(49)42-57(52,53)28-15-13-27(40)14-16-28)21-22(2)20-38(7,50)34(24(4)31(45)25(5)35(48)55-30)56-36-32(46)29(43(9)10)19-23(3)54-36/h13-16,22-26,29-34,36,45-47,50-51H,11-12,17-21H2,1-10H3,(H2,41,42,49)/t22-,23+,24-,25+,26-,29+,30-,31+,32+,33-,34-,36-,38-,39-/m1/s1
InChIKeyQTIVEWWUPBRWNZ-INWVGUCMSA-N
XLogP1.56
TPSA227.66 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 51.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (CID 10418056) is 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is CC[C@H]1OC(=O)[C@@H](C)[C@@H](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(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is QTIVEWWUPBRWNZ-INWVGUCMSA-N. The full InChI is InChI=1S/C39H67FN4O12S/c1-11-30-39(8,51)33(47)26(6)44(18-12-17-41-37(49)42-57(52,53)28-15-13-27(40)14-16-28)21-22(2)20-38(7,50)34(24(4)31(45)25(5)35(48)55-30)56-36-32(46)29(43(9)10)19-23(3)54-36/h13-16,22-26,29-34,36,45-47,50-51H,11-12,17-21H2,1-10H3,(H2,41,42,49)/t22-,23+,24-,25+,26-,29+,30-,31+,32+,33-,34-,36-,38-,39-/m1/s1.
What are the key properties of 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 835.05 g/mol, XLogP of 1.56, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 10418056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).