[(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-butylphenyl)carbamate

C88H106ClN11O24 — CID 88985624

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-butylphenyl)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-butylphenyl)carbamate (PubChem CID 88985624) has the molecular formula C88H106ClN11O24 and a molecular weight of 1737.32 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-butylphenyl)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-butylphenyl)carbamate
• PubChem CID: 88985624
• Molecular Formula: C88H106ClN11O24
• Molecular Weight: 1737.32 g/mol
• Exact Mass: 1735.71
• 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-butylphenyl)carbamate
• SMILES: CCCCc1ccc(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
• InChI: InChI=1S/C88H106ClN11O24/c1-8-9-10-40-11-16-49(17-12-40)93-87(117)119-50-32-52-65(57(103)33-50)51-28-43(13-18-56(51)102)67-81(112)100-71(85(116)98-69(52)83(114)95-66-46-24-41-23-42(26-46)27-47(66)25-41)73(106)45-15-20-59(53(89)29-45)121-61-31-48-30-60(76(61)124-86-77(75(108)74(107)62(36-101)122-86)123-64-35-88(6,91)78(109)39(5)118-64)120-58-19-14-44(22-38(58)4)72(105)70(99-79(110)54(92-7)21-37(2)3)84(115)94-55(34-63(90)104)80(111)96-68(48)82(113)97-67/h11-20,22,28-33,37,39,41-42,46-47,54-55,62,64,66-75,77-78,86,92,101-103,105-109H,8-10,21,23-27,34-36,91H2,1-7H3,(H2,90,104)(H,93,117)(H,94,115)(H,95,114)(H,96,111)(H,97,113)(H,98,116)(H,99,110)(H,100,112)/t39-,41?,42?,46?,47?,54+,55-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,86-,88-/m0/s1
• InChIKey: LHDAAKMIXJHLQE-NVTJSNGTSA-N
• XLogP: 4.87
• TPSA: 540.39 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.32
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

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-butylphenyl)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-butylphenyl)carbamate (CID 88985624) 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-butylphenyl)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-butylphenyl)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-butylphenyl)carbamate is CCCCc1ccc(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-butylphenyl)carbamate?

The InChIKey is LHDAAKMIXJHLQE-NVTJSNGTSA-N. The full InChI is InChI=1S/C88H106ClN11O24/c1-8-9-10-40-11-16-49(17-12-40)93-87(117)119-50-32-52-65(57(103)33-50)51-28-43(13-18-56(51)102)67-81(112)100-71(85(116)98-69(52)83(114)95-66-46-24-41-23-42(26-46)27-47(66)25-41)73(106)45-15-20-59(53(89)29-45)121-61-31-48-30-60(76(61)124-86-77(75(108)74(107)62(36-101)122-86)123-64-35-88(6,91)78(109)39(5)118-64)120-58-19-14-44(22-38(58)4)72(105)70(99-79(110)54(92-7)21-37(2)3)84(115)94-55(34-63(90)104)80(111)96-68(48)82(113)97-67/h11-20,22,28-33,37,39,41-42,46-47,54-55,62,64,66-75,77-78,86,92,101-103,105-109H,8-10,21,23-27,34-36,91H2,1-7H3,(H2,90,104)(H,93,117)(H,94,115)(H,95,114)(H,96,111)(H,97,113)(H,98,116)(H,99,110)(H,100,112)/t39-,41?,42?,46?,47?,54+,55-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,86-,88-/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-butylphenyl)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-butylphenyl)carbamate has a molecular weight of 1737.32 g/mol, XLogP of 4.87, 19 rotatable bonds, 19 hydrogen bond donors, and 26 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-butylphenyl)carbamate is sourced from PubChem (CID 88985624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).