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-methylbenzoyl)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

C148H168ClN21O44 — CID 16733780

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-[(4-methylbenzoyl)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
SMILESCc1ccc(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
InChIInChI=1S/C148H168ClN21O44/c1-70(2)61-102-132(193)155-72(4)128(189)169-118(83-47-58-105(180)99(149)63-83)144(205)213-125(127(151)188)119(170-134(195)104(64-108(150)181)159-129(190)82-35-33-71(3)34-36-82)143(204)168-114(78-39-50-85(177)51-40-78)139(200)158-101(32-20-60-153-148(207)209-69-98-95-29-17-13-25-91(95)92-26-14-18-30-96(92)98)130(191)161-111(74(6)174)137(198)166-117(80-43-54-87(179)55-44-80)142(203)167-116(79-41-52-86(178)53-42-79)141(202)162-110(73(5)173)136(197)160-103(62-76-21-9-8-10-22-76)133(194)157-100(31-19-59-152-147(206)208-68-97-93-27-15-11-23-89(93)90-24-12-16-28-94(90)97)131(192)164-115(140(201)163-112(75(7)175)138(199)165-113(77-37-48-84(176)49-38-77)135(196)154-65-109(182)156-102)81-45-56-88(57-46-81)210-146-126(123(186)121(184)107(67-172)212-146)214-145-124(187)122(185)120(183)106(66-171)211-145/h8-18,21-30,33-58,63,70,72-75,97-98,100-104,106-107,110-126,145-146,171-180,183-187H,19-20,31-32,59-62,64-69H2,1-7H3,(H2,150,181)(H2,151,188)(H,152,206)(H,153,207)(H,154,196)(H,155,193)(H,156,182)(H,157,194)(H,158,200)(H,159,190)(H,160,197)(H,161,191)(H,162,202)(H,163,201)(H,164,192)(H,165,199)(H,166,198)(H,167,203)(H,168,204)(H,169,189)(H,170,195)/t72-,73-,74-,75-,100-,101-,102+,103+,104+,106-,107-,110+,111-,112-,113+,114-,115-,116-,117+,118+,119+,120-,121-,122+,123+,124+,125+,126+,145-,146+/m1/s1
InChIKeyVALKMTQUCRJHPM-DITXBVIESA-N
MW2980.53 g/mol
LogP-0.72
Rot. Bonds38

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-methylbenzoyl)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-methylbenzoyl)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 16733780) has the molecular formula C148H168ClN21O44 and a molecular weight of 2980.53 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-methylbenzoyl)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-[(4-methylbenzoyl)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 CID16733780
Molecular FormulaC148H168ClN21O44
Molecular Weight2980.53 g/mol
Exact Mass2978.12
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-[(4-methylbenzoyl)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
SMILESCc1ccc(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
InChIInChI=1S/C148H168ClN21O44/c1-70(2)61-102-132(193)155-72(4)128(189)169-118(83-47-58-105(180)99(149)63-83)144(205)213-125(127(151)188)119(170-134(195)104(64-108(150)181)159-129(190)82-35-33-71(3)34-36-82)143(204)168-114(78-39-50-85(177)51-40-78)139(200)158-101(32-20-60-153-148(207)209-69-98-95-29-17-13-25-91(95)92-26-14-18-30-96(92)98)130(191)161-111(74(6)174)137(198)166-117(80-43-54-87(179)55-44-80)142(203)167-116(79-41-52-86(178)53-42-79)141(202)162-110(73(5)173)136(197)160-103(62-76-21-9-8-10-22-76)133(194)157-100(31-19-59-152-147(206)208-68-97-93-27-15-11-23-89(93)90-24-12-16-28-94(90)97)131(192)164-115(140(201)163-112(75(7)175)138(199)165-113(77-37-48-84(176)49-38-77)135(196)154-65-109(182)156-102)81-45-56-88(57-46-81)210-146-126(123(186)121(184)107(67-172)212-146)214-145-124(187)122(185)120(183)106(66-171)211-145/h8-18,21-30,33-58,63,70,72-75,97-98,100-104,106-107,110-126,145-146,171-180,183-187H,19-20,31-32,59-62,64-69H2,1-7H3,(H2,150,181)(H2,151,188)(H,152,206)(H,153,207)(H,154,196)(H,155,193)(H,156,182)(H,157,194)(H,158,200)(H,159,190)(H,160,197)(H,161,191)(H,162,202)(H,163,201)(H,164,192)(H,165,199)(H,166,198)(H,167,203)(H,168,204)(H,169,189)(H,170,195)/t72-,73-,74-,75-,100-,101-,102+,103+,104+,106-,107-,110+,111-,112-,113+,114-,115-,116-,117+,118+,119+,120-,121-,122+,123+,124+,125+,126+,145-,146+/m1/s1
InChIKeyVALKMTQUCRJHPM-DITXBVIESA-N
XLogP-0.72
TPSA1024.21 Ų
H-Bond Donors36
H-Bond Acceptors44
Rotatable Bonds38
Heavy Atoms214
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002980.53
LogP ≤ 5-0.72
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-[(4-methylbenzoyl)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-[(4-methylbenzoyl)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-methylbenzoyl)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 16733780) 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-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)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 Cc1ccc(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-methylbenzoyl)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 VALKMTQUCRJHPM-DITXBVIESA-N. The full InChI is InChI=1S/C148H168ClN21O44/c1-70(2)61-102-132(193)155-72(4)128(189)169-118(83-47-58-105(180)99(149)63-83)144(205)213-125(127(151)188)119(170-134(195)104(64-108(150)181)159-129(190)82-35-33-71(3)34-36-82)143(204)168-114(78-39-50-85(177)51-40-78)139(200)158-101(32-20-60-153-148(207)209-69-98-95-29-17-13-25-91(95)92-26-14-18-30-96(92)98)130(191)161-111(74(6)174)137(198)166-117(80-43-54-87(179)55-44-80)142(203)167-116(79-41-52-86(178)53-42-79)141(202)162-110(73(5)173)136(197)160-103(62-76-21-9-8-10-22-76)133(194)157-100(31-19-59-152-147(206)208-68-97-93-27-15-11-23-89(93)90-24-12-16-28-94(90)97)131(192)164-115(140(201)163-112(75(7)175)138(199)165-113(77-37-48-84(176)49-38-77)135(196)154-65-109(182)156-102)81-45-56-88(57-46-81)210-146-126(123(186)121(184)107(67-172)212-146)214-145-124(187)122(185)120(183)106(66-171)211-145/h8-18,21-30,33-58,63,70,72-75,97-98,100-104,106-107,110-126,145-146,171-180,183-187H,19-20,31-32,59-62,64-69H2,1-7H3,(H2,150,181)(H2,151,188)(H,152,206)(H,153,207)(H,154,196)(H,155,193)(H,156,182)(H,157,194)(H,158,200)(H,159,190)(H,160,197)(H,161,191)(H,162,202)(H,163,201)(H,164,192)(H,165,199)(H,166,198)(H,167,203)(H,168,204)(H,169,189)(H,170,195)/t72-,73-,74-,75-,100-,101-,102+,103+,104+,106-,107-,110+,111-,112-,113+,114-,115-,116-,117+,118+,119+,120-,121-,122+,123+,124+,125+,126+,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-[(4-methylbenzoyl)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-methylbenzoyl)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 2980.53 g/mol, XLogP of -0.72, 38 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-methylbenzoyl)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 16733780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).