(2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid

C49H81NO37S2 — CID 118912556

About (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid

(2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 118912556) has the molecular formula C49H81NO37S2 and a molecular weight of 1340.29 g/mol. Its IUPAC name is (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid
• PubChem CID: 118912556
• Molecular Formula: C49H81NO37S2
• Molecular Weight: 1340.29 g/mol
• Exact Mass: 1339.39
• IUPAC Name: (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid
• SMILES: C[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(CSC[C@@H](N)C(=O)O)OC(O[C@@H]6C(CO)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@@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/C49H81NO37S2/c1-11(41(70)71)7-88-9-18-39-25(61)32(68)48(79-18)84-37-16(5-54)75-45(28(64)21(37)57)83-36-15(4-53)78-47(31(67)24(36)60)87-40-19(10-89-8-12(50)42(72)73)80-49(33(69)26(40)62)85-38-17(6-55)76-44(29(65)22(38)58)81-34-13(2-51)74-43(27(63)20(34)56)82-35-14(3-52)77-46(86-39)30(66)23(35)59/h11-40,43-49,51-69H,2-10,50H2,1H3,(H,70,71)(H,72,73)/t11-,12-,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25-,26-,27+,28+,29+,30?,31+,32?,33?,34-,35-,36-,37-,38-,39-,40-,43-,44-,45+,46-,47+,48-,49?/m1/s1
• InChIKey: DKYNDJOGHUTDLD-QBJLQTDJSA-N
• XLogP: -13.62
• TPSA: 614.21 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.29
LogP ≤ 5	-13.62
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid (CID 118912556) is (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid is C[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(CSC[C@@H](N)C(=O)O)OC(O[C@@H]6C(CO)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@@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)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid?

The InChIKey is DKYNDJOGHUTDLD-QBJLQTDJSA-N. The full InChI is InChI=1S/C49H81NO37S2/c1-11(41(70)71)7-88-9-18-39-25(61)32(68)48(79-18)84-37-16(5-54)75-45(28(64)21(37)57)83-36-15(4-53)78-47(31(67)24(36)60)87-40-19(10-89-8-12(50)42(72)73)80-49(33(69)26(40)62)85-38-17(6-55)76-44(29(65)22(38)58)81-34-13(2-51)74-43(27(63)20(34)56)82-35-14(3-52)77-46(86-39)30(66)23(35)59/h11-40,43-49,51-69H,2-10,50H2,1H3,(H,70,71)(H,72,73)/t11-,12-,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25-,26-,27+,28+,29+,30?,31+,32?,33?,34-,35-,36-,37-,38-,39-,40-,43-,44-,45+,46-,47+,48-,49?/m1/s1.

What are the key properties of (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid?

(2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 1340.29 g/mol, XLogP of -13.62, 15 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,26S,28S,31S,33S,37S,39S,40R,43S,45S,46R,48R)-25-[[(2S)-2-amino-2-carboxyethyl]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]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 118912556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).