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-[[2-(4-chlorophenyl)acetyl]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

C148H167Cl2N21O44 — CID 16733602

IUPAC9H-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-[[2-(4-chlorophenyl)acetyl]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@@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](CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C148H167Cl2N21O44/c1-70(2)60-102-132(194)156-71(3)129(191)170-119(82-44-57-105(181)99(150)63-82)144(206)214-126(128(152)190)120(171-134(196)104(64-108(151)182)157-109(183)62-76-32-45-83(149)46-33-76)143(205)169-115(78-36-49-85(178)50-37-78)139(201)160-101(31-19-59-154-148(208)210-69-98-95-28-16-12-24-91(95)92-25-13-17-29-96(92)98)130(192)162-112(73(5)175)137(199)167-118(80-40-53-87(180)54-41-80)142(204)168-117(79-38-51-86(179)52-39-79)141(203)163-111(72(4)174)136(198)161-103(61-75-20-8-7-9-21-75)133(195)159-100(30-18-58-153-147(207)209-68-97-93-26-14-10-22-89(93)90-23-11-15-27-94(90)97)131(193)165-116(140(202)164-113(74(6)176)138(200)166-114(77-34-47-84(177)48-35-77)135(197)155-65-110(184)158-102)81-42-55-88(56-43-81)211-146-127(124(188)122(186)107(67-173)213-146)215-145-125(189)123(187)121(185)106(66-172)212-145/h7-17,20-29,32-57,63,70-74,97-98,100-104,106-107,111-127,145-146,172-181,185-189H,18-19,30-31,58-62,64-69H2,1-6H3,(H2,151,182)(H2,152,190)(H,153,207)(H,154,208)(H,155,197)(H,156,194)(H,157,183)(H,158,184)(H,159,195)(H,160,201)(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,170,191)(H,171,196)/t71-,72-,73-,74-,100-,101-,102+,103+,104+,106-,107-,111+,112-,113-,114+,115-,116-,117-,118+,119+,120+,121-,122-,123+,124+,125+,126+,127+,145-,146+/m1/s1
InChIKeyHIYBIUVZTKSDDH-UJLLMAEZSA-N
MW3014.97 g/mol
LogP-0.45
Rot. Bonds39

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-[[2-(4-chlorophenyl)acetyl]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-[[2-(4-chlorophenyl)acetyl]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 16733602) has the molecular formula C148H167Cl2N21O44 and a molecular weight of 3014.97 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-[[2-(4-chlorophenyl)acetyl]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-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[2-(4-chlorophenyl)acetyl]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 CID16733602
Molecular FormulaC148H167Cl2N21O44
Molecular Weight3014.97 g/mol
Exact Mass3012.09
IUPAC Name9H-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-[[2-(4-chlorophenyl)acetyl]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@@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](CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C148H167Cl2N21O44/c1-70(2)60-102-132(194)156-71(3)129(191)170-119(82-44-57-105(181)99(150)63-82)144(206)214-126(128(152)190)120(171-134(196)104(64-108(151)182)157-109(183)62-76-32-45-83(149)46-33-76)143(205)169-115(78-36-49-85(178)50-37-78)139(201)160-101(31-19-59-154-148(208)210-69-98-95-28-16-12-24-91(95)92-25-13-17-29-96(92)98)130(192)162-112(73(5)175)137(199)167-118(80-40-53-87(180)54-41-80)142(204)168-117(79-38-51-86(179)52-39-79)141(203)163-111(72(4)174)136(198)161-103(61-75-20-8-7-9-21-75)133(195)159-100(30-18-58-153-147(207)209-68-97-93-26-14-10-22-89(93)90-23-11-15-27-94(90)97)131(193)165-116(140(202)164-113(74(6)176)138(200)166-114(77-34-47-84(177)48-35-77)135(197)155-65-110(184)158-102)81-42-55-88(56-43-81)211-146-127(124(188)122(186)107(67-173)213-146)215-145-125(189)123(187)121(185)106(66-172)212-145/h7-17,20-29,32-57,63,70-74,97-98,100-104,106-107,111-127,145-146,172-181,185-189H,18-19,30-31,58-62,64-69H2,1-6H3,(H2,151,182)(H2,152,190)(H,153,207)(H,154,208)(H,155,197)(H,156,194)(H,157,183)(H,158,184)(H,159,195)(H,160,201)(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,170,191)(H,171,196)/t71-,72-,73-,74-,100-,101-,102+,103+,104+,106-,107-,111+,112-,113-,114+,115-,116-,117-,118+,119+,120+,121-,122-,123+,124+,125+,126+,127+,145-,146+/m1/s1
InChIKeyHIYBIUVZTKSDDH-UJLLMAEZSA-N
XLogP-0.45
TPSA1024.21 Ų
H-Bond Donors36
H-Bond Acceptors44
Rotatable Bonds39
Heavy Atoms215
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003014.97
LogP ≤ 5-0.45
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1044

Analyze 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-[[2-(4-chlorophenyl)acetyl]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-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-48-[[(2S)-4-amino-2-[[2-(4-chlorophenyl)acetyl]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-[[2-(4-chlorophenyl)acetyl]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 16733602) 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-[[2-(4-chlorophenyl)acetyl]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-[[2-(4-chlorophenyl)acetyl]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-[[2-(4-chlorophenyl)acetyl]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@@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](CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)[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)-48-[[(2S)-4-amino-2-[[2-(4-chlorophenyl)acetyl]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 HIYBIUVZTKSDDH-UJLLMAEZSA-N. The full InChI is InChI=1S/C148H167Cl2N21O44/c1-70(2)60-102-132(194)156-71(3)129(191)170-119(82-44-57-105(181)99(150)63-82)144(206)214-126(128(152)190)120(171-134(196)104(64-108(151)182)157-109(183)62-76-32-45-83(149)46-33-76)143(205)169-115(78-36-49-85(178)50-37-78)139(201)160-101(31-19-59-154-148(208)210-69-98-95-28-16-12-24-91(95)92-25-13-17-29-96(92)98)130(192)162-112(73(5)175)137(199)167-118(80-40-53-87(180)54-41-80)142(204)168-117(79-38-51-86(179)52-39-79)141(203)163-111(72(4)174)136(198)161-103(61-75-20-8-7-9-21-75)133(195)159-100(30-18-58-153-147(207)209-68-97-93-26-14-10-22-89(93)90-23-11-15-27-94(90)97)131(193)165-116(140(202)164-113(74(6)176)138(200)166-114(77-34-47-84(177)48-35-77)135(197)155-65-110(184)158-102)81-42-55-88(56-43-81)211-146-127(124(188)122(186)107(67-173)213-146)215-145-125(189)123(187)121(185)106(66-172)212-145/h7-17,20-29,32-57,63,70-74,97-98,100-104,106-107,111-127,145-146,172-181,185-189H,18-19,30-31,58-62,64-69H2,1-6H3,(H2,151,182)(H2,152,190)(H,153,207)(H,154,208)(H,155,197)(H,156,194)(H,157,183)(H,158,184)(H,159,195)(H,160,201)(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,170,191)(H,171,196)/t71-,72-,73-,74-,100-,101-,102+,103+,104+,106-,107-,111+,112-,113-,114+,115-,116-,117-,118+,119+,120+,121-,122-,123+,124+,125+,126+,127+,145-,146+/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-[[2-(4-chlorophenyl)acetyl]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-[[2-(4-chlorophenyl)acetyl]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 3014.97 g/mol, XLogP of -0.45, 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-[[2-(4-chlorophenyl)acetyl]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 16733602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).