(1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C76H121BrN16O28 — CID 162808221

IUPAC(1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
SMILESCC(C=CC1CCCCC1)=C[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3CC(C[C@H](NC(=O)C[C@H](O)C[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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3
InChIInChI=1S/C76H121BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h14-15,20,35-53,57-63,75,94-100,104-107H,4-13,16-19,21-33H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/t35-,36-,39?,40?,41?,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
InChIKeyXQSLSZMNKARNBT-IFUNQKFLSA-N
MW1786.79 g/mol
LogP-13.09
Rot. Bonds18

About (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162808221) has the molecular formula C76H121BrN16O28 and a molecular weight of 1786.79 g/mol. Its IUPAC name is (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CID162808221
Molecular FormulaC76H121BrN16O28
Molecular Weight1786.79 g/mol
Exact Mass1784.77
IUPAC Name(1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
SMILESCC(C=CC1CCCCC1)=C[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3CC(C[C@H](NC(=O)C[C@H](O)C[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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3
InChIInChI=1S/C76H121BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h14-15,20,35-53,57-63,75,94-100,104-107H,4-13,16-19,21-33H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/t35-,36-,39?,40?,41?,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
InChIKeyXQSLSZMNKARNBT-IFUNQKFLSA-N
XLogP-13.09
TPSA714.95 Ų
H-Bond Donors26
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.79
LogP ≤ 5-13.09
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162808221) is (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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=CC1CCCCC1)=C[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3CC(C[C@H](NC(=O)C[C@H](O)C[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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3.
What is the InChIKey of (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 XQSLSZMNKARNBT-IFUNQKFLSA-N. The full InChI is InChI=1S/C76H121BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h14-15,20,35-53,57-63,75,94-100,104-107H,4-13,16-19,21-33H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/t35-,36-,39?,40?,41?,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1.
What are the key properties of (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 1786.79 g/mol, XLogP of -13.09, 18 rotatable bonds, 26 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,10S,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-3-methylpenta-2,4-dienyl]-33-(cyclohexylmethyl)-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162808221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).