(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate

C75H119BrN16O26 — CID 162957358

About (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate

(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate (PubChem CID 162957358) has the molecular formula C75H119BrN16O26 and a molecular weight of 1740.77 g/mol. Its IUPAC name is (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate.

Molecular Properties

• Compound Name: (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate
• PubChem CID: 162957358
• Molecular Formula: C75H119BrN16O26
• Molecular Weight: 1740.77 g/mol
• Exact Mass: 1738.77
• IUPAC Name: (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate
• SMILES: CC(C=C[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3CC(C[C@H](NC(=O)CCC[C@@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@@H](C)C4CCC(Br)CC4)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1)[NH+]([C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C3)=CC1CCCCC1
• InChI: InChI=1S/C75H119BrN16O26/c1-35(23-38-11-6-4-7-12-38)17-22-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-18-20-41(76)21-19-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h17,22-23,36-53,57-62,74,93-98,102-104H,4-16,18-21,24-34H2,1-3H3,(H2,77,99)(H2,78,105)(H,79,113)(H,80,100)(H,81,101)(H,82,112)(H,83,106)(H,84,111)(H,85,109)(H,86,110)(H,87,114)(H,88,115)(H,89,107)(H,90,108)(H,116,117)/t36-,37-,40?,41?,42?,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1
• InChIKey: NESRWMMQIXZUNR-MZYYNNRKSA-N
• XLogP: -11.42
• TPSA: 674.49 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.77
LogP ≤ 5	-11.42
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate?

The IUPAC name of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate (CID 162957358) is (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate.

What is the SMILES notation for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate?

The canonical SMILES for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate is CC(C=C[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3CC(C[C@H](NC(=O)CCC[C@@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@@H](C)C4CCC(Br)CC4)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1)[NH+]([C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C3)=CC1CCCCC1.

What is the InChIKey of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate?

The InChIKey is NESRWMMQIXZUNR-MZYYNNRKSA-N. The full InChI is InChI=1S/C75H119BrN16O26/c1-35(23-38-11-6-4-7-12-38)17-22-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-18-20-41(76)21-19-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h17,22-23,36-53,57-62,74,93-98,102-104H,4-16,18-21,24-34H2,1-3H3,(H2,77,99)(H2,78,105)(H,79,113)(H,80,100)(H,81,101)(H,82,112)(H,83,106)(H,84,111)(H,85,109)(H,86,110)(H,87,114)(H,88,115)(H,89,107)(H,90,108)(H,116,117)/t36-,37-,40?,41?,42?,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1.

What are the key properties of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate?

(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate has a molecular weight of 1740.77 g/mol, XLogP of -11.42, 17 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-14-[(1S)-1-(4-bromocyclohexyl)ethyl]-30-[(1S)-5-cyclohexyl-1-hydroxy-4-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracontane-7-carboxylate is sourced from PubChem (CID 162957358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).