[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate

C69H100N2O45S2 — CID 25085349

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate (PubChem CID 25085349) has the molecular formula C69H100N2O45S2 and a molecular weight of 1741.66 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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
• PubChem CID: 25085349
• Molecular Formula: C69H100N2O45S2
• Molecular Weight: 1741.66 g/mol
• Exact Mass: 1740.50
• IUPAC Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
• SMILES: 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]%10[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5COC(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H]4CO)cc1
• InChI: InChI=1S/C69H100N2O45S2/c1-23-10-12-24(13-11-23)118(97,98)100-22-35-61-45(86)53(94)69(108-35)114-59-33(20-77)105-66(50(91)43(59)84)115-60-34(21-99-37(78)14-70-117(95,96)36-9-5-6-25-26(36)7-4-8-27(25)71(2)3)107-68(52(93)44(60)85)113-58-32(19-76)104-65(49(90)41(58)82)111-56-30(17-74)102-63(47(88)39(56)80)109-54-28(15-72)101-62(46(87)38(54)79)110-55-29(16-73)103-64(48(89)40(55)81)112-57-31(18-75)106-67(116-61)51(92)42(57)83/h4-13,28-35,38-70,72-77,79-94H,14-22H2,1-3H3/t28-,29-,30-,31-,32-,33-,34-,35-,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-,64-,65-,66-,67-,68-,69-/m1/s1
• InChIKey: OXLJIOYLYACUNE-AUSUGTDMSA-N
• XLogP: -13.94
• TPSA: 711.82 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 46
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.66
LogP ≤ 5	-13.94
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate (CID 25085349) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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]%10[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5COC(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate?

The InChIKey is OXLJIOYLYACUNE-AUSUGTDMSA-N. The full InChI is InChI=1S/C69H100N2O45S2/c1-23-10-12-24(13-11-23)118(97,98)100-22-35-61-45(86)53(94)69(108-35)114-59-33(20-77)105-66(50(91)43(59)84)115-60-34(21-99-37(78)14-70-117(95,96)36-9-5-6-25-26(36)7-4-8-27(25)71(2)3)107-68(52(93)44(60)85)113-58-32(19-76)104-65(49(90)41(58)82)111-56-30(17-74)102-63(47(88)39(56)80)109-54-28(15-72)101-62(46(87)38(54)79)110-55-29(16-73)103-64(48(89)40(55)81)112-57-31(18-75)106-67(116-61)51(92)42(57)83/h4-13,28-35,38-70,72-77,79-94H,14-22H2,1-3H3/t28-,29-,30-,31-,32-,33-,34-,35-,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-,64-,65-,66-,67-,68-,69-/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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate has a molecular weight of 1741.66 g/mol, XLogP of -13.94, 17 rotatable bonds, 23 hydrogen bond donors, and 46 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,36S,38R,40R,41R,42R,43S,44S,45S,46S,47R,48R,49S,50S,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,30,35,40-hexakis(hydroxymethyl)-25-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate is sourced from PubChem (CID 25085349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).