About 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate
9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate (PubChem CID 16733451) has the molecular formula C149H170ClN21O44
and a molecular weight of 2994.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate.
Frequently Asked Questions
What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate (CID 16733451) is 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate is CCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N[C@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate?
The InChIKey is CAEUUKFDXCNVLK-DEWRRMJKSA-N. The full InChI is InChI=1S/C149H170ClN21O44/c1-8-76-34-36-83(37-35-76)130(191)160-105(65-109(151)182)135(196)171-120-126(128(152)189)214-145(206)119(84-48-59-106(181)100(150)64-84)170-129(190)72(4)156-133(194)103(62-71(2)3)157-110(183)66-155-136(197)114(78-38-49-85(177)50-39-78)166-139(200)113(75(7)176)164-141(202)116(82-46-57-89(58-47-82)211-147-127(124(187)122(185)108(68-173)213-147)215-146-125(188)123(186)121(184)107(67-172)212-146)165-132(193)101(32-20-60-153-148(207)209-69-98-94-28-16-12-24-90(94)91-25-13-17-29-95(91)98)158-134(195)104(63-77-22-10-9-11-23-77)161-137(198)111(73(5)174)163-142(203)117(80-42-53-87(179)54-43-80)168-143(204)118(81-44-55-88(180)56-45-81)167-138(199)112(74(6)175)162-131(192)102(159-140(201)115(169-144(120)205)79-40-51-86(178)52-41-79)33-21-61-154-149(208)210-70-99-96-30-18-14-26-92(96)93-27-15-19-31-97(93)99/h9-19,22-31,34-59,64,71-75,98-99,101-105,107-108,111-127,146-147,172-181,184-188H,8,20-21,32-33,60-63,65-70H2,1-7H3,(H2,151,182)(H2,152,189)(H,153,207)(H,154,208)(H,155,197)(H,156,194)(H,157,183)(H,158,195)(H,159,201)(H,160,191)(H,161,198)(H,162,192)(H,163,203)(H,164,202)(H,165,193)(H,166,200)(H,167,199)(H,168,204)(H,169,205)(H,170,190)(H,171,196)/t72-,73-,74-,75-,101-,102-,103+,104+,105+,107-,108-,111+,112-,113-,114+,115-,116-,117-,118+,119+,120+,121-,122-,123+,124+,125+,126+,127+,146-,147+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate has a molecular weight of 2994.55 g/mol, XLogP of -0.47, 39 rotatable bonds, 36 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[(4-ethylbenzoyl)amino]-4-oxobutanoyl]amino]-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-24-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-42-yl]propyl]carbamate is sourced from PubChem (CID 16733451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).