(2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile

C54H90N2O30 — CID 46867500

About (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile

(2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile (PubChem CID 46867500) has the molecular formula C54H90N2O30 and a molecular weight of 1247.30 g/mol. Its IUPAC name is (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile
• PubChem CID: 46867500
• Molecular Formula: C54H90N2O30
• Molecular Weight: 1247.30 g/mol
• Exact Mass: 1246.56
• IUPAC Name: (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile
• SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3[C@@H](O)C#N)O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]5[C@@H](O)C#N)O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
• InChI: InChI=1S/C54H90N2O30/c1-59-19-25-31-35(63-5)45(71-13)51(77-25)85-41-29(23(57)17-55)79-53(47(73-15)39(41)67-9)84-34-28(22-62-4)76-50(44(70-12)38(34)66-8)82-32-26(20-60-2)78-52(46(72-14)36(32)64-6)86-42-30(24(58)18-56)80-54(48(74-16)40(42)68-10)83-33-27(21-61-3)75-49(81-31)43(69-11)37(33)65-7/h23-54,57-58H,19-22H2,1-16H3/t23-,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+,53+,54+/m0/s1
• InChIKey: DUPHQGZSAPAQEH-URCTUASBSA-N
• XLogP: -2.80
• TPSA: 346.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.30
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile?

The IUPAC name of (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile (CID 46867500) is (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile.

What is the SMILES notation for (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile?

The canonical SMILES for (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3[C@@H](O)C#N)O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]5[C@@H](O)C#N)O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.

What is the InChIKey of (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile?

The InChIKey is DUPHQGZSAPAQEH-URCTUASBSA-N. The full InChI is InChI=1S/C54H90N2O30/c1-59-19-25-31-35(63-5)45(71-13)51(77-25)85-41-29(23(57)17-55)79-53(47(73-15)39(41)67-9)84-34-28(22-62-4)76-50(44(70-12)38(34)66-8)82-32-26(20-60-2)78-52(46(72-14)36(32)64-6)86-42-30(24(58)18-56)80-54(48(74-16)40(42)68-10)83-33-27(21-61-3)75-49(81-31)43(69-11)37(33)65-7/h23-54,57-58H,19-22H2,1-16H3/t23-,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+,53+,54+/m0/s1.

What are the key properties of (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile?

(2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile has a molecular weight of 1247.30 g/mol, XLogP of -2.80, 22 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21S,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-20-[(S)-cyano(hydroxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 46867500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).