3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile

C93H167N9O24 — CID 161456056

About 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile

3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile (PubChem CID 161456056) has the molecular formula C93H167N9O24 and a molecular weight of 1795.40 g/mol. Its IUPAC name is 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile
• PubChem CID: 161456056
• Molecular Formula: C93H167N9O24
• Molecular Weight: 1795.40 g/mol
• Exact Mass: 1794.21
• IUPAC Name: 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile
• SMILES: C=CC#N.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(C)(N(C)C)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCC#N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCC#N)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(C)(N(C)C)O[C@@]21C
• InChI: InChI=1S/C48H85N5O12.C42H79N3O12.C3H3N/c1-18-36-47(10)41(64-48(11,65-47)52(14)15)33(6)53(16)28-29(2)26-45(8,55)40(63-44-39(57-23-19-21-49)35(51(12)13)25-30(3)59-44)31(4)38(32(5)43(54)61-36)62-37-27-46(9,56-17)42(34(7)60-37)58-24-20-22-50;1-18-30-41(10)36(56-42(11,57-41)44(14)15)27(6)45(16)22-23(2)20-39(8,49)35(55-38-32(46)29(43(12)13)19-24(3)51-38)25(4)33(26(5)37(48)53-30)54-31-21-40(9,50-17)34(47)28(7)52-31;1-2-3-4/h29-42,44,55H,18-20,23-28H2,1-17H3;23-36,38,46-47,49H,18-22H2,1-17H3;2H,1H2/t29-,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,42+,44+,45-,46-,47-,48?;23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,38+,39-,40-,41-,42?;/m11./s1
• InChIKey: WBDYGXDGNCQUKA-SNLXAOPDSA-N
• XLogP: 8.97
• TPSA: 372.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.40
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile?

The IUPAC name of 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile (CID 161456056) is 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile.

What is the SMILES notation for 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile?

The canonical SMILES for 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile is C=CC#N.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(C)(N(C)C)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCC#N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCC#N)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(C)(N(C)C)O[C@@]21C.

What is the InChIKey of 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile?

The InChIKey is WBDYGXDGNCQUKA-SNLXAOPDSA-N. The full InChI is InChI=1S/C48H85N5O12.C42H79N3O12.C3H3N/c1-18-36-47(10)41(64-48(11,65-47)52(14)15)33(6)53(16)28-29(2)26-45(8,55)40(63-44-39(57-23-19-21-49)35(51(12)13)25-30(3)59-44)31(4)38(32(5)43(54)61-36)62-37-27-46(9,56-17)42(34(7)60-37)58-24-20-22-50;1-18-30-41(10)36(56-42(11,57-41)44(14)15)27(6)45(16)22-23(2)20-39(8,49)35(55-38-32(46)29(43(12)13)19-24(3)51-38)25(4)33(26(5)37(48)53-30)54-31-21-40(9,50-17)34(47)28(7)52-31;1-2-3-4/h29-42,44,55H,18-20,23-28H2,1-17H3;23-36,38,46-47,49H,18-22H2,1-17H3;2H,1H2/t29-,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,42+,44+,45-,46-,47-,48?;23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,38+,39-,40-,41-,42?;/m11./s1.

What are the key properties of 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile?

3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile has a molecular weight of 1795.40 g/mol, XLogP of 8.97, 22 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,5S,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-17-(dimethylamino)-2-ethyl-9-hydroxy-1,5,7,9,11,13,14,17-octamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl]oxypropanenitrile;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14,17-octamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one;prop-2-enenitrile is sourced from PubChem (CID 161456056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).