(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-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,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid

(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (PubChem CID 159572599) has the molecular formula C60H99NO40S2 and a molecular weight of 1538.55 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
PubChem CID	159572599
Molecular Formula	C60H99NO40S2
Molecular Weight	1538.55 g/mol
Exact Mass	1537.52
IUPAC Name	(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-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](C[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@@H](O)C7O)[C@@H](O)C6O)C(O)[C@H]5O)[C@@H](O)C4O)[C@@H](O)C3O)C(=O)O
InChI	InChI=1S/C60H99NO40S2/c1-20(67)3-5-87-7-8-88-6-4-22(68)9-21(53(83)84)16-102-18-31-51-35(71)34(70)25(89-31)10-23-26(11-62)90-55(41(77)33(23)69)96-47-27(12-63)94-59(45(81)38(47)74)101-52-32(19-103-17-24(61-2)54(85)86)95-60(46(82)40(52)76)99-50-30(15-66)92-57(43(79)37(50)73)97-48-28(13-64)91-56(42(78)36(48)72)98-49-29(14-65)93-58(100-51)44(80)39(49)75/h21,23-52,55-66,69-82H,3-19H2,1-2H3,(H,83,84)(H,85,86)/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-,51-,52-,55-,56-,57-,58-,59-,60-/m1/s1
InChIKey	MHZVIQPNAOLRGQ-PVZLCVJESA-N
XLogP	-12.35
TPSA	643.59 Å²
H-Bond Donors	22
H-Bond Acceptors	41
Rotatable Bonds	27
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.55
LogP ≤ 5	-12.35
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-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,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The IUPAC name of (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (CID 159572599) is (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The canonical SMILES for (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-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](C[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@@H](O)C7O)[C@@H](O)C6O)C(O)[C@H]5O)[C@@H](O)C4O)[C@@H](O)C3O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The InChIKey is MHZVIQPNAOLRGQ-PVZLCVJESA-N. The full InChI is InChI=1S/C60H99NO40S2/c1-20(67)3-5-87-7-8-88-6-4-22(68)9-21(53(83)84)16-102-18-31-51-35(71)34(70)25(89-31)10-23-26(11-62)90-55(41(77)33(23)69)96-47-27(12-63)94-59(45(81)38(47)74)101-52-32(19-103-17-24(61-2)54(85)86)95-60(46(82)40(52)76)99-50-30(15-66)92-57(43(79)37(50)73)97-48-28(13-64)91-56(42(78)36(48)72)98-49-29(14-65)93-58(100-51)44(80)39(49)75/h21,23-52,55-66,69-82H,3-19H2,1-2H3,(H,83,84)(H,85,86)/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-,51-,52-,55-,56-,57-,58-,59-,60-/m1/s1.

What are the key properties of (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

Where does this data come from?

All data for (2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is sourced from PubChem (CID 159572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).