9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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

C147H170ClN21O44 — CID 135798133

IUPAC9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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
SMILESCC/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[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)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O
InChIInChI=1S/C147H170ClN21O44/c1-8-9-10-14-37-108(181)155-103(65-107(149)180)133(194)169-119-125(127(150)188)212-143(204)118(82-48-59-104(179)98(148)64-82)168-128(189)72(4)154-131(192)101(62-71(2)3)156-109(182)66-153-134(195)113(77-38-49-83(175)50-39-77)164-137(198)112(75(7)174)162-139(200)115(81-46-57-87(58-47-81)209-145-126(123(186)121(184)106(68-171)211-145)213-144-124(187)122(185)120(183)105(67-170)210-144)163-130(191)99(35-23-60-151-146(205)207-69-96-92-31-19-15-27-88(92)89-28-16-20-32-93(89)96)157-132(193)102(63-76-25-12-11-13-26-76)159-135(196)110(73(5)172)161-140(201)116(79-42-53-85(177)54-43-79)166-141(202)117(80-44-55-86(178)56-45-80)165-136(197)111(74(6)173)160-129(190)100(158-138(199)114(167-142(119)203)78-40-51-84(176)52-41-78)36-24-61-152-147(206)208-70-97-94-33-21-17-29-90(94)91-30-18-22-34-95(91)97/h9-22,25-34,37-59,64,71-75,96-97,99-103,105-106,110-126,144-145,170-179,183-187H,8,23-24,35-36,60-63,65-70H2,1-7H3,(H2,149,180)(H2,150,188)(H,151,205)(H,152,206)(H,153,195)(H,154,192)(H,155,181)(H,156,182)(H,157,193)(H,158,199)(H,159,196)(H,160,190)(H,161,201)(H,162,200)(H,163,191)(H,164,198)(H,165,197)(H,166,202)(H,167,203)(H,168,189)(H,169,194)/b10-9+,37-14-/t72-,73-,74-,75-,99-,100-,101+,102+,103+,105-,106-,110+,111-,112-,113-,114-,115+,116-,117+,118-,119+,120-,121-,122+,123+,124+,125+,126+,144-,145+/m1/s1
InChIKeyGUUPYILSKWBWDP-WLQSRLRQSA-N
MW2970.53 g/mol
LogP-0.82
Rot. Bonds40

About 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 135798133) has the molecular formula C147H170ClN21O44 and a molecular weight of 2970.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 CID135798133
Molecular FormulaC147H170ClN21O44
Molecular Weight2970.53 g/mol
Exact Mass2968.14
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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
SMILESCC/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[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)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O
InChIInChI=1S/C147H170ClN21O44/c1-8-9-10-14-37-108(181)155-103(65-107(149)180)133(194)169-119-125(127(150)188)212-143(204)118(82-48-59-104(179)98(148)64-82)168-128(189)72(4)154-131(192)101(62-71(2)3)156-109(182)66-153-134(195)113(77-38-49-83(175)50-39-77)164-137(198)112(75(7)174)162-139(200)115(81-46-57-87(58-47-81)209-145-126(123(186)121(184)106(68-171)211-145)213-144-124(187)122(185)120(183)105(67-170)210-144)163-130(191)99(35-23-60-151-146(205)207-69-96-92-31-19-15-27-88(92)89-28-16-20-32-93(89)96)157-132(193)102(63-76-25-12-11-13-26-76)159-135(196)110(73(5)172)161-140(201)116(79-42-53-85(177)54-43-79)166-141(202)117(80-44-55-86(178)56-45-80)165-136(197)111(74(6)173)160-129(190)100(158-138(199)114(167-142(119)203)78-40-51-84(176)52-41-78)36-24-61-152-147(206)208-70-97-94-33-21-17-29-90(94)91-30-18-22-34-95(91)97/h9-22,25-34,37-59,64,71-75,96-97,99-103,105-106,110-126,144-145,170-179,183-187H,8,23-24,35-36,60-63,65-70H2,1-7H3,(H2,149,180)(H2,150,188)(H,151,205)(H,152,206)(H,153,195)(H,154,192)(H,155,181)(H,156,182)(H,157,193)(H,158,199)(H,159,196)(H,160,190)(H,161,201)(H,162,200)(H,163,191)(H,164,198)(H,165,197)(H,166,202)(H,167,203)(H,168,189)(H,169,194)/b10-9+,37-14-/t72-,73-,74-,75-,99-,100-,101+,102+,103+,105-,106-,110+,111-,112-,113-,114-,115+,116-,117+,118-,119+,120-,121-,122+,123+,124+,125+,126+,144-,145+/m1/s1
InChIKeyGUUPYILSKWBWDP-WLQSRLRQSA-N
XLogP-0.82
TPSA1024.21 Ų
H-Bond Donors36
H-Bond Acceptors44
Rotatable Bonds40
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002970.53
LogP ≤ 5-0.82
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1044

Analyze 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 135798133) is 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 CC/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[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)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 GUUPYILSKWBWDP-WLQSRLRQSA-N. The full InChI is InChI=1S/C147H170ClN21O44/c1-8-9-10-14-37-108(181)155-103(65-107(149)180)133(194)169-119-125(127(150)188)212-143(204)118(82-48-59-104(179)98(148)64-82)168-128(189)72(4)154-131(192)101(62-71(2)3)156-109(182)66-153-134(195)113(77-38-49-83(175)50-39-77)164-137(198)112(75(7)174)162-139(200)115(81-46-57-87(58-47-81)209-145-126(123(186)121(184)106(68-171)211-145)213-144-124(187)122(185)120(183)105(67-170)210-144)163-130(191)99(35-23-60-151-146(205)207-69-96-92-31-19-15-27-88(92)89-28-16-20-32-93(89)96)157-132(193)102(63-76-25-12-11-13-26-76)159-135(196)110(73(5)172)161-140(201)116(79-42-53-85(177)54-43-79)166-141(202)117(80-44-55-86(178)56-45-80)165-136(197)111(74(6)173)160-129(190)100(158-138(199)114(167-142(119)203)78-40-51-84(176)52-41-78)36-24-61-152-147(206)208-70-97-94-33-21-17-29-90(94)91-30-18-22-34-95(91)97/h9-22,25-34,37-59,64,71-75,96-97,99-103,105-106,110-126,144-145,170-179,183-187H,8,23-24,35-36,60-63,65-70H2,1-7H3,(H2,149,180)(H2,150,188)(H,151,205)(H,152,206)(H,153,195)(H,154,192)(H,155,181)(H,156,182)(H,157,193)(H,158,199)(H,159,196)(H,160,190)(H,161,201)(H,162,200)(H,163,191)(H,164,198)(H,165,197)(H,166,202)(H,167,203)(H,168,189)(H,169,194)/b10-9+,37-14-/t72-,73-,74-,75-,99-,100-,101+,102+,103+,105-,106-,110+,111-,112-,113-,114-,115+,116-,117+,118-,119+,120-,121-,122+,123+,124+,125+,126+,144-,145+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 2970.53 g/mol, XLogP of -0.82, 40 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-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[(2Z,4E)-hepta-2,4-dienoyl]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 135798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).