(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid

(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (PubChem CID 157139122) has the molecular formula C59H97NO41S2 and a molecular weight of 1540.53 g/mol. Its IUPAC name is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
PubChem CID	157139122
Molecular Formula	C59H97NO41S2
Molecular Weight	1540.53 g/mol
Exact Mass	1539.50
IUPAC Name	(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
SMILES	CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)OC(O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)[C@@H](O)[C@H]3O)C(=O)O
InChI	InChI=1S/C59H97NO41S2/c1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71/h20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85)/t20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39+,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54?,55+,56-,57+,58-,59+/m1/s1
InChIKey	YGMQAHNPNVKNJV-FLQJRDHLSA-N
XLogP	-13.01
TPSA	652.82 Å²
H-Bond Donors	22
H-Bond Acceptors	42
Rotatable Bonds	27
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.53
LogP ≤ 5	-13.01
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (CID 157139122) is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The canonical SMILES for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)OC(O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)[C@@H](O)[C@H]3O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The InChIKey is YGMQAHNPNVKNJV-FLQJRDHLSA-N. The full InChI is InChI=1S/C59H97NO41S2/c1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71/h20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85)/t20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39+,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54?,55+,56-,57+,58-,59+/m1/s1.

What are the key properties of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

Where does this data come from?

All data for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is sourced from PubChem (CID 157139122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).