[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate

C63H90N2O40S2 — CID 10558494

IUPAC[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8COC(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C63H90N2O40S2/c1-22-10-12-23(13-11-22)107(88,89)91-21-33-56-42(78)49(85)63(98-33)103-54-30(18-69)94-59(45(81)38(54)74)100-51-28(16-67)92-57(43(79)36(51)72)99-50-27(15-66)93-58(44(80)37(50)73)101-52-29(17-68)95-60(46(82)39(52)75)104-55-32(97-62(48(84)41(55)77)102-53-31(19-70)96-61(105-56)47(83)40(53)76)20-90-35(71)14-64-106(86,87)34-9-5-6-24-25(34)7-4-8-26(24)65(2)3/h4-13,27-33,36-64,66-70,72-85H,14-21H2,1-3H3/t27-,28-,29-,30-,31-,32-,33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
InChIKeySOBGKCLRZRDIPY-YGSSBNQOSA-N
MW1579.52 g/mol
LogP-11.76
Rot. Bonds16

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate (PubChem CID 10558494) has the molecular formula C63H90N2O40S2 and a molecular weight of 1579.52 g/mol. Its IUPAC name is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
PubChem CID10558494
Molecular FormulaC63H90N2O40S2
Molecular Weight1579.52 g/mol
Exact Mass1578.45
IUPAC Name[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8COC(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C63H90N2O40S2/c1-22-10-12-23(13-11-22)107(88,89)91-21-33-56-42(78)49(85)63(98-33)103-54-30(18-69)94-59(45(81)38(54)74)100-51-28(16-67)92-57(43(79)36(51)72)99-50-27(15-66)93-58(44(80)37(50)73)101-52-29(17-68)95-60(46(82)39(52)75)104-55-32(97-62(48(84)41(55)77)102-53-31(19-70)96-61(105-56)47(83)40(53)76)20-90-35(71)14-64-106(86,87)34-9-5-6-24-25(34)7-4-8-26(24)65(2)3/h4-13,27-33,36-64,66-70,72-85H,14-21H2,1-3H3/t27-,28-,29-,30-,31-,32-,33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
InChIKeySOBGKCLRZRDIPY-YGSSBNQOSA-N
XLogP-11.76
TPSA632.67 Ų
H-Bond Donors20
H-Bond Acceptors41
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.52
LogP ≤ 5-11.76
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate?
The IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate (CID 10558494) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate.
What is the SMILES notation for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate?
The canonical SMILES for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8COC(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1.
What is the InChIKey of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate?
The InChIKey is SOBGKCLRZRDIPY-YGSSBNQOSA-N. The full InChI is InChI=1S/C63H90N2O40S2/c1-22-10-12-23(13-11-22)107(88,89)91-21-33-56-42(78)49(85)63(98-33)103-54-30(18-69)94-59(45(81)38(54)74)100-51-28(16-67)92-57(43(79)36(51)72)99-50-27(15-66)93-58(44(80)37(50)73)101-52-29(17-68)95-60(46(82)39(52)75)104-55-32(97-62(48(84)41(55)77)102-53-31(19-70)96-61(105-56)47(83)40(53)76)20-90-35(71)14-64-106(86,87)34-9-5-6-24-25(34)7-4-8-26(24)65(2)3/h4-13,27-33,36-64,66-70,72-85H,14-21H2,1-3H3/t27-,28-,29-,30-,31-,32-,33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1.
What are the key properties of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate?
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate has a molecular weight of 1579.52 g/mol, XLogP of -11.76, 16 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate is sourced from PubChem (CID 10558494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).