9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C86H92ClN9O22 — CID 88991450

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCc1cc2ccc1Oc1cc3cc(c1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C3CC4CC(C3)CC2C4)NC1=O
InChIInChI=1S/C86H92ClN9O22/c1-36(2)19-57(96(4)86(114)115-35-54-50-11-7-5-9-48(50)49-10-6-8-12-51(49)54)80(108)94-71-73(102)41-14-17-60(37(3)20-41)116-63-28-45-29-64(78(63)118-62-30-46(34-97)75(104)77(106)76(62)105)117-61-18-15-42(27-55(61)87)74(103)72-85(113)93-70(83(111)90-67-43-22-38-21-39(24-43)25-44(67)23-38)53-31-47(98)32-59(100)66(53)52-26-40(13-16-58(52)99)68(81(109)95-72)92-82(110)69(45)91-79(107)56(33-65(88)101)89-84(71)112/h5-18,20,26-29,31-32,36,38-39,43-44,46,54,56-57,62,67-77,97-100,102-106H,19,21-25,30,33-35H2,1-4H3,(H2,88,101)(H,89,112)(H,90,111)(H,91,107)(H,92,110)(H,93,113)(H,94,108)(H,95,109)/t38?,39?,43?,44?,46-,56+,57-,62-,67?,68-,69-,70+,71-,72+,73-,74-,75-,76+,77+/m1/s1
InChIKeyTXNSXPKRVIXIBO-PENGQOBJSA-N
MW1639.18 g/mol
LogP5.71
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 88991450) has the molecular formula C86H92ClN9O22 and a molecular weight of 1639.18 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID88991450
Molecular FormulaC86H92ClN9O22
Molecular Weight1639.18 g/mol
Exact Mass1637.60
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCc1cc2ccc1Oc1cc3cc(c1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C3CC4CC(C3)CC2C4)NC1=O
InChIInChI=1S/C86H92ClN9O22/c1-36(2)19-57(96(4)86(114)115-35-54-50-11-7-5-9-48(50)49-10-6-8-12-51(49)54)80(108)94-71-73(102)41-14-17-60(37(3)20-41)116-63-28-45-29-64(78(63)118-62-30-46(34-97)75(104)77(106)76(62)105)117-61-18-15-42(27-55(61)87)74(103)72-85(113)93-70(83(111)90-67-43-22-38-21-39(24-43)25-44(67)23-38)53-31-47(98)32-59(100)66(53)52-26-40(13-16-58(52)99)68(81(109)95-72)92-82(110)69(45)91-79(107)56(33-65(88)101)89-84(71)112/h5-18,20,26-29,31-32,36,38-39,43-44,46,54,56-57,62,67-77,97-100,102-106H,19,21-25,30,33-35H2,1-4H3,(H2,88,101)(H,89,112)(H,90,111)(H,91,107)(H,92,110)(H,93,113)(H,94,108)(H,95,109)/t38?,39?,43?,44?,46-,56+,57-,62-,67?,68-,69-,70+,71-,72+,73-,74-,75-,76+,77+/m1/s1
InChIKeyTXNSXPKRVIXIBO-PENGQOBJSA-N
XLogP5.71
TPSA486.09 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001639.18
LogP ≤ 55.71
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Analyze 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 88991450) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is Cc1cc2ccc1Oc1cc3cc(c1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C3CC4CC(C3)CC2C4)NC1=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is TXNSXPKRVIXIBO-PENGQOBJSA-N. The full InChI is InChI=1S/C86H92ClN9O22/c1-36(2)19-57(96(4)86(114)115-35-54-50-11-7-5-9-48(50)49-10-6-8-12-51(49)54)80(108)94-71-73(102)41-14-17-60(37(3)20-41)116-63-28-45-29-64(78(63)118-62-30-46(34-97)75(104)77(106)76(62)105)117-61-18-15-42(27-55(61)87)74(103)72-85(113)93-70(83(111)90-67-43-22-38-21-39(24-43)25-44(67)23-38)53-31-47(98)32-59(100)66(53)52-26-40(13-16-58(52)99)68(81(109)95-72)92-82(110)69(45)91-79(107)56(33-65(88)101)89-84(71)112/h5-18,20,26-29,31-32,36,38-39,43-44,46,54,56-57,62,67-77,97-100,102-106H,19,21-25,30,33-35H2,1-4H3,(H2,88,101)(H,89,112)(H,90,111)(H,91,107)(H,92,110)(H,93,113)(H,94,108)(H,95,109)/t38?,39?,43?,44?,46-,56+,57-,62-,67?,68-,69-,70+,71-,72+,73-,74-,75-,76+,77+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1639.18 g/mol, XLogP of 5.71, 14 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 88991450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).