(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide

C88H107ClN12O26 — CID 88991510

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide (PubChem CID 88991510) has the molecular formula C88H107ClN12O26 and a molecular weight of 1784.33 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide
• PubChem CID: 88991510
• Molecular Formula: C88H107ClN12O26
• Molecular Weight: 1784.33 g/mol
• Exact Mass: 1782.71
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCN)c(OCCN)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2C)[C@H]1O
• InChI: InChI=1S/C88H107ClN12O26/c1-36(2)19-52(93-6)80(113)100-70-72(107)42-8-12-56(37(3)20-42)123-60-29-47-30-61(76(60)127-87-77(75(110)74(109)62(35-102)125-87)126-64-34-88(5,92)78(111)38(4)122-64)124-57-13-9-43(27-51(57)89)73(108)71-86(119)99-69(84(117)96-66-45-22-39-21-40(24-45)25-46(66)23-39)50-31-48(103)32-55(105)65(50)49-26-41(7-11-54(49)104)67(82(115)101-71)98-83(116)68(47)97-81(114)53(94-85(70)118)33-63(106)95-79(112)44-10-14-58(120-17-15-90)59(28-44)121-18-16-91/h7-14,20,26-32,36,38-40,45-46,52-53,62,64,66-75,77-78,87,93,102-105,107-111H,15-19,21-25,33-35,90-92H2,1-6H3,(H,94,118)(H,96,117)(H,97,114)(H,98,116)(H,99,119)(H,100,113)(H,101,115)(H,95,106,112)/t38-,39?,40?,45?,46?,52+,53-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,87-,88-/m0/s1
• InChIKey: WVFIIOIKERLCHL-CKDUCETLSA-N
• XLogP: 1.76
• TPSA: 595.87 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.33
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide (CID 88991510) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCN)c(OCCN)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2C)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide?

The InChIKey is WVFIIOIKERLCHL-CKDUCETLSA-N. The full InChI is InChI=1S/C88H107ClN12O26/c1-36(2)19-52(93-6)80(113)100-70-72(107)42-8-12-56(37(3)20-42)123-60-29-47-30-61(76(60)127-87-77(75(110)74(109)62(35-102)125-87)126-64-34-88(5,92)78(111)38(4)122-64)124-57-13-9-43(27-51(57)89)73(108)71-86(119)99-69(84(117)96-66-45-22-39-21-40(24-45)25-46(66)23-39)50-31-48(103)32-55(105)65(50)49-26-41(7-11-54(49)104)67(82(115)101-71)98-83(116)68(47)97-81(114)53(94-85(70)118)33-63(106)95-79(112)44-10-14-58(120-17-15-90)59(28-44)121-18-16-91/h7-14,20,26-32,36,38-40,45-46,52-53,62,64,66-75,77-78,87,93,102-105,107-111H,15-19,21-25,33-35,90-92H2,1-6H3,(H,94,118)(H,96,117)(H,97,114)(H,98,116)(H,99,119)(H,100,113)(H,101,115)(H,95,106,112)/t38-,39?,40?,45?,46?,52+,53-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,87-,88-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide has a molecular weight of 1784.33 g/mol, XLogP of 1.76, 21 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-[[3,4-bis(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-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-pentadecaene-40-carboxamide is sourced from PubChem (CID 88991510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).