2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid

2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (PubChem CID 158873038) has the molecular formula C60H98O41S2 and a molecular weight of 1539.54 g/mol. Its IUPAC name is 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

Molecular Properties

Compound Name	2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
PubChem CID	158873038
Molecular Formula	C60H98O41S2
Molecular Weight	1539.54 g/mol
Exact Mass	1538.50
IUPAC Name	2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
SMILES	CCC(CSCC1O[C@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(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(O)[C@H]3O)C(=O)O
InChI	InChI=1S/C60H98O41S2/c1-3-21(52(82)83)16-102-18-29-50-36(73)43(80)59(93-29)98-48-27(14-64)89-55(39(76)32(48)69)95-45-24(11-61)88-54(38(75)31(45)68)96-46-26(13-63)92-58(42(79)35(46)72)101-51-30(19-103-17-22(53(84)85)10-23(67)5-7-87-9-8-86-6-4-20(2)66)94-60(44(81)37(51)74)99-49-28(15-65)90-56(40(77)33(49)70)97-47-25(12-62)91-57(100-50)41(78)34(47)71/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(H,84,85)/t21?,22?,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-,51-,54-,55+,56+,57+,58-,59+,60-/m1/s1
InChIKey	KNNXBHNQCUAMJB-NPYWHPLOSA-N
XLogP	-11.58
TPSA	640.79 Å²
H-Bond Donors	21
H-Bond Acceptors	41
Rotatable Bonds	27
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.54
LogP ≤ 5	-11.58
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Analyze 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-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 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The IUPAC name of 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (CID 158873038) is 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

What is the SMILES notation for 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The canonical SMILES for 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is CCC(CSCC1O[C@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(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(O)[C@H]3O)C(=O)O.

What is the InChIKey of 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The InChIKey is KNNXBHNQCUAMJB-NPYWHPLOSA-N. The full InChI is InChI=1S/C60H98O41S2/c1-3-21(52(82)83)16-102-18-29-50-36(73)43(80)59(93-29)98-48-27(14-64)89-55(39(76)32(48)69)95-45-24(11-61)88-54(38(75)31(45)68)96-46-26(13-63)92-58(42(79)35(46)72)101-51-30(19-103-17-22(53(84)85)10-23(67)5-7-87-9-8-86-6-4-20(2)66)94-60(44(81)37(51)74)99-49-28(15-65)90-56(40(77)33(49)70)97-47-25(12-62)91-57(100-50)41(78)34(47)71/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(H,84,85)/t21?,22?,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-,51-,54-,55+,56+,57+,58-,59+,60-/m1/s1.

What are the key properties of 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

Where does this data come from?

All data for 2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is sourced from PubChem (CID 158873038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).