3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid

C71H113NO46S7 — CID 169438773

IUPAC3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid
SMILESCN(C)C[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(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]6CSCCC(=O)O)O[C@H]6C(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]1[C@H](O)[C@H]2O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O
InChIInChI=1S/C71H113NO46S7/c1-72(2)17-25-56-40(87)48(95)64(103-25)112-57-26(18-119-10-3-33(73)74)105-66(50(97)42(57)89)114-59-28(20-121-12-5-35(77)78)107-68(52(99)44(59)91)116-61-30(22-123-14-7-37(81)82)109-70(54(101)46(61)93)118-63-32(24-125-16-9-39(85)86)110-71(55(102)47(63)94)117-62-31(23-124-15-8-38(83)84)108-69(53(100)45(62)92)115-60-29(21-122-13-6-36(79)80)106-67(51(98)43(60)90)113-58-27(19-120-11-4-34(75)76)104-65(111-56)49(96)41(58)88/h25-32,40-71,87-102H,3-24H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/t25-,26-,27-,28-,29-,30-,31-,32-,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-,70-,71-/m1/s1
InChIKeyAGZLJYTZUWXANM-QHEQOYIQSA-N
MW1941.12 g/mol
LogP-8.33
Rot. Bonds37

About 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid

3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid (PubChem CID 169438773) has the molecular formula C71H113NO46S7 and a molecular weight of 1941.12 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid
PubChem CID169438773
Molecular FormulaC71H113NO46S7
Molecular Weight1941.12 g/mol
Exact Mass1939.46
IUPAC Name3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid
SMILESCN(C)C[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(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]6CSCCC(=O)O)O[C@H]6C(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]1[C@H](O)[C@H]2O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O
InChIInChI=1S/C71H113NO46S7/c1-72(2)17-25-56-40(87)48(95)64(103-25)112-57-26(18-119-10-3-33(73)74)105-66(50(97)42(57)89)114-59-28(20-121-12-5-35(77)78)107-68(52(99)44(59)91)116-61-30(22-123-14-7-37(81)82)109-70(54(101)46(61)93)118-63-32(24-125-16-9-39(85)86)110-71(55(102)47(63)94)117-62-31(23-124-15-8-38(83)84)108-69(53(100)45(62)92)115-60-29(21-122-13-6-36(79)80)106-67(51(98)43(60)90)113-58-27(19-120-11-4-34(75)76)104-65(111-56)49(96)41(58)88/h25-32,40-71,87-102H,3-24H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/t25-,26-,27-,28-,29-,30-,31-,32-,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-,70-,71-/m1/s1
InChIKeyAGZLJYTZUWXANM-QHEQOYIQSA-N
XLogP-8.33
TPSA735.70 Ų
H-Bond Donors23
H-Bond Acceptors47
Rotatable Bonds37
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.12
LogP ≤ 5-8.33
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid (CID 169438773) is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid is CN(C)C[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(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]6CSCCC(=O)O)O[C@H]6C(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]1[C@H](O)[C@H]2O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O.
What is the InChIKey of 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid?
The InChIKey is AGZLJYTZUWXANM-QHEQOYIQSA-N. The full InChI is InChI=1S/C71H113NO46S7/c1-72(2)17-25-56-40(87)48(95)64(103-25)112-57-26(18-119-10-3-33(73)74)105-66(50(97)42(57)89)114-59-28(20-121-12-5-35(77)78)107-68(52(99)44(59)91)116-61-30(22-123-14-7-37(81)82)109-70(54(101)46(61)93)118-63-32(24-125-16-9-39(85)86)110-71(55(102)47(63)94)117-62-31(23-124-15-8-38(83)84)108-69(53(100)45(62)92)115-60-29(21-122-13-6-36(79)80)106-67(51(98)43(60)90)113-58-27(19-120-11-4-34(75)76)104-65(111-56)49(96)41(58)88/h25-32,40-71,87-102H,3-24H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/t25-,26-,27-,28-,29-,30-,31-,32-,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-,70-,71-/m1/s1.
What are the key properties of 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid?
3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid has a molecular weight of 1941.12 g/mol, XLogP of -8.33, 37 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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-35-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 169438773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).