About 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 16733443) has the molecular formula C140H162ClN21O43
and a molecular weight of 2862.39 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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 16733443) is 9H-fluoren-9-ylmethyl N-[3-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O.
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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 XWJOCKTUUSKYIN-NJGDCIIJSA-N. The full InChI is InChI=1S/C140H162ClN21O43/c1-65(2)56-96-125(185)148-66(3)121(181)161-111(76-42-53-98(172)92(141)58-76)136(196)204-118(120(144)180)112(162-122(182)93(142)59-101(143)173)135(195)160-107(72-34-45-78(169)46-35-72)131(191)151-95(31-19-55-146-140(198)200-64-91-88-28-16-12-24-84(88)85-25-13-17-29-89(85)91)123(183)153-104(68(5)166)129(189)158-110(74-38-49-80(171)50-39-74)134(194)159-109(73-36-47-79(170)48-37-73)133(193)154-103(67(4)165)128(188)152-97(57-70-20-8-7-9-21-70)126(186)150-94(30-18-54-145-139(197)199-63-90-86-26-14-10-22-82(86)83-23-11-15-27-87(83)90)124(184)156-108(132(192)155-105(69(6)167)130(190)157-106(71-32-43-77(168)44-33-71)127(187)147-60-102(174)149-96)75-40-51-81(52-41-75)201-138-119(116(178)114(176)100(62-164)203-138)205-137-117(179)115(177)113(175)99(61-163)202-137/h7-17,20-29,32-53,58,65-69,90-91,93-97,99-100,103-119,137-138,163-172,175-179H,18-19,30-31,54-57,59-64,142H2,1-6H3,(H2,143,173)(H2,144,180)(H,145,197)(H,146,198)(H,147,187)(H,148,185)(H,149,174)(H,150,186)(H,151,191)(H,152,188)(H,153,183)(H,154,193)(H,155,192)(H,156,184)(H,157,190)(H,158,189)(H,159,194)(H,160,195)(H,161,181)(H,162,182)/t66-,67-,68-,69-,93+,94-,95-,96+,97+,99-,100-,103+,104-,105-,106+,107-,108-,109-,110+,111+,112+,113-,114-,115+,116+,117+,118+,119+,137-,138+/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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 2862.39 g/mol, XLogP of -2.50, 36 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)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-48-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-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 16733443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).