About 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59064886) has the molecular formula C67H98N10O20S
and a molecular weight of 1395.64 g/mol. Its IUPAC name is 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.
Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?
The IUPAC name of 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59064886) is 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.
What is the SMILES notation for 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?
The canonical SMILES for 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is C[C@@H](O)[C@@H]1NC(=O)C(NC(=O)c2ccc(-c3ccc(N4CCN(C5CCC(C6CCCCC6)CC5)CC4)cc3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?
The InChIKey is HZRPDOJTKMHLAA-AVZNPECDSA-N. The full InChI is InChI=1S/C67H98N10O20S/c1-37-33-77-59(60(37)86)65(91)69-32-48(81)30-50(70-61(87)44-11-9-41(10-12-44)43-15-19-47(20-16-43)75-26-24-74(25-27-75)46-17-13-42(14-18-46)40-6-4-3-5-7-40)62(88)71-56(38(2)80)66(92)76-34-49(82)31-51(76)63(89)72-57(54(85)28-39-8-21-52(83)55(29-39)97-98(94,95)96)64(90)73-58(67(77)93)53(84)22-23-68-45(35-78)36-79/h8-12,15-16,19-21,29,37-38,40,42,45-46,48-51,53-54,56-60,68,78-86,94-96H,3-7,13-14,17-18,22-28,30-36H2,1-2H3,(H,69,91)(H,70,87)(H,71,88)(H,72,89)(H,73,90)/t37-,38+,42?,46?,48+,49+,50?,51-,53+,54+,56-,57-,58-,59-,60-/m0/s1.
What are the key properties of 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?
4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1395.64 g/mol, XLogP of -0.88, 19 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59064886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).