(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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 160963643) has the molecular formula C59H97NO40S2 and a molecular weight of 1524.53 g/mol. Its IUPAC name is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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	160963643
Molecular Formula	C59H97NO40S2
Molecular Weight	1524.53 g/mol
Exact Mass	1523.50
IUPAC Name	(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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)O[C@H](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]8CC(O)[C@@H](OC8CO)O[C@H]1[C@H](O)C2O)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/C59H97NO40S2/c1-20(66)3-5-85-7-8-86-6-4-22(67)9-21(51(81)82)16-101-18-31-50-38(74)44(80)59(93-31)98-45-27(12-62)89-54(39(75)33(45)69)87-25-10-24(68)53(88-26(25)11-61)95-49-32(19-102-17-23(60-2)52(83)84)94-58(43(79)37(49)73)99-48-30(15-65)91-56(41(77)35(48)71)96-46-28(13-63)90-55(40(76)34(46)70)97-47-29(14-64)92-57(100-50)42(78)36(47)72/h21,23-50,53-65,68-80H,3-19H2,1-2H3,(H,81,82)(H,83,84)/t21-,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	SXIDWUXKAWREJR-FDYCEMARSA-N
XLogP	-11.98
TPSA	632.59 Å²
H-Bond Donors	21
H-Bond Acceptors	41
Rotatable Bonds	27
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.53
LogP ≤ 5	-11.98
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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 160963643) is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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)O[C@H](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]8CC(O)[C@@H](OC8CO)O[C@H]1[C@H](O)C2O)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 (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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 SXIDWUXKAWREJR-FDYCEMARSA-N. The full InChI is InChI=1S/C59H97NO40S2/c1-20(66)3-5-85-7-8-86-6-4-22(67)9-21(51(81)82)16-101-18-31-50-38(74)44(80)59(93-31)98-45-27(12-62)89-54(39(75)33(45)69)87-25-10-24(68)53(88-26(25)11-61)95-49-32(19-102-17-23(60-2)52(83)84)94-58(43(79)37(49)73)99-48-30(15-65)91-56(41(77)35(48)71)96-46-28(13-63)90-55(40(76)34(46)70)97-47-29(14-64)92-57(100-50)42(78)36(47)72/h21,23-50,53-65,68-80H,3-19H2,1-2H3,(H,81,82)(H,83,84)/t21-,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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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 160963643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).