[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate

C86H102ClN11O25 — CID 88985371

IUPAC[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)Oc2cc(O)c3c(c2)[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@H]2O)c2ccc(O)c-3c2)cc1
InChIInChI=1S/C86H102ClN11O25/c1-8-116-47-14-12-46(13-15-47)91-85(115)118-48-30-50-63(55(101)31-48)49-26-40(9-16-54(49)100)65-79(110)98-69(83(114)96-67(50)81(112)93-64-43-22-38-21-39(24-43)25-44(64)23-38)71(104)42-11-18-57(51(87)27-42)120-59-29-45-28-58(74(59)123-84-75(73(106)72(105)60(34-99)121-84)122-62-33-86(6,89)76(107)37(5)117-62)119-56-17-10-41(20-36(56)4)70(103)68(97-77(108)52(90-7)19-35(2)3)82(113)92-53(32-61(88)102)78(109)94-66(45)80(111)95-65/h9-18,20,26-31,35,37-39,43-44,52-53,60,62,64-73,75-76,84,90,99-101,103-107H,8,19,21-25,32-34,89H2,1-7H3,(H2,88,102)(H,91,115)(H,92,113)(H,93,112)(H,94,109)(H,95,111)(H,96,114)(H,97,108)(H,98,110)/t37-,38?,39?,43?,44?,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,86-/m0/s1
InChIKeyXAFUARYMAYPWOH-KSABYPTISA-N
MW1725.27 g/mol
LogP3.92
Rot. Bonds18

About [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate

[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate (PubChem CID 88985371) has the molecular formula C86H102ClN11O25 and a molecular weight of 1725.27 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate
PubChem CID88985371
Molecular FormulaC86H102ClN11O25
Molecular Weight1725.27 g/mol
Exact Mass1723.67
IUPAC Name[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)Oc2cc(O)c3c(c2)[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@H]2O)c2ccc(O)c-3c2)cc1
InChIInChI=1S/C86H102ClN11O25/c1-8-116-47-14-12-46(13-15-47)91-85(115)118-48-30-50-63(55(101)31-48)49-26-40(9-16-54(49)100)65-79(110)98-69(83(114)96-67(50)81(112)93-64-43-22-38-21-39(24-43)25-44(64)23-38)71(104)42-11-18-57(51(87)27-42)120-59-29-45-28-58(74(59)123-84-75(73(106)72(105)60(34-99)121-84)122-62-33-86(6,89)76(107)37(5)117-62)119-56-17-10-41(20-36(56)4)70(103)68(97-77(108)52(90-7)19-35(2)3)82(113)92-53(32-61(88)102)78(109)94-66(45)80(111)95-65/h9-18,20,26-31,35,37-39,43-44,52-53,60,62,64-73,75-76,84,90,99-101,103-107H,8,19,21-25,32-34,89H2,1-7H3,(H2,88,102)(H,91,115)(H,92,113)(H,93,112)(H,94,109)(H,95,111)(H,96,114)(H,97,108)(H,98,110)/t37-,38?,39?,43?,44?,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,86-/m0/s1
InChIKeyXAFUARYMAYPWOH-KSABYPTISA-N
XLogP3.92
TPSA549.62 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001725.27
LogP ≤ 53.92
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

Analyze [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate?
The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate (CID 88985371) is [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate is CCOc1ccc(NC(=O)Oc2cc(O)c3c(c2)[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@H]2O)c2ccc(O)c-3c2)cc1.
What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate?
The InChIKey is XAFUARYMAYPWOH-KSABYPTISA-N. The full InChI is InChI=1S/C86H102ClN11O25/c1-8-116-47-14-12-46(13-15-47)91-85(115)118-48-30-50-63(55(101)31-48)49-26-40(9-16-54(49)100)65-79(110)98-69(83(114)96-67(50)81(112)93-64-43-22-38-21-39(24-43)25-44(64)23-38)71(104)42-11-18-57(51(87)27-42)120-59-29-45-28-58(74(59)123-84-75(73(106)72(105)60(34-99)121-84)122-62-33-86(6,89)76(107)37(5)117-62)119-56-17-10-41(20-36(56)4)70(103)68(97-77(108)52(90-7)19-35(2)3)82(113)92-53(32-61(88)102)78(109)94-66(45)80(111)95-65/h9-18,20,26-31,35,37-39,43-44,52-53,60,62,64-73,75-76,84,90,99-101,103-107H,8,19,21-25,32-34,89H2,1-7H3,(H2,88,102)(H,91,115)(H,92,113)(H,93,112)(H,94,109)(H,95,111)(H,96,114)(H,97,108)(H,98,110)/t37-,38?,39?,43?,44?,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,86-/m0/s1.
What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate?
[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate has a molecular weight of 1725.27 g/mol, XLogP of 3.92, 18 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-37-yl] N-(4-ethoxyphenyl)carbamate is sourced from PubChem (CID 88985371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).