(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

C87H109ClN12O26 — CID 16657930

About (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (PubChem CID 16657930) has the molecular formula C87H109ClN12O26 and a molecular weight of 1774.34 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
• PubChem CID: 16657930
• Molecular Formula: C87H109ClN12O26
• Molecular Weight: 1774.34 g/mol
• Exact Mass: 1772.73
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
• SMILES: CCCCc1ccc(CNCC(=O)N[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NC)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)c4ccc(cc4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O)cc1
• InChI: InChI=1S/C87H109ClN12O26/c1-10-11-12-41-13-15-42(16-14-41)35-93-36-61(106)100-87(7)34-63(120-40(5)77(87)111)125-75-72(109)71(108)59(37-101)123-85(75)126-74-57-28-46-29-58(74)122-56-24-20-45(27-51(56)88)70(107)68(98-78(112)52(91-8)25-38(2)3)83(117)94-53(32-60(89)105)79(113)95-66(46)82(116)96-65-44-19-23-54(103)49(26-44)64-50(30-47(102)31-55(64)104)67(80(114)92-9)97-84(118)69(99-81(65)115)73(43-17-21-48(121-57)22-18-43)124-62-33-86(6,90)76(110)39(4)119-62/h13-24,26-31,38-40,52-53,59,62-63,65-73,75-77,85,91,93,101-104,107-111H,10-12,25,32-37,90H2,1-9H3,(H2,89,105)(H,92,114)(H,94,117)(H,95,113)(H,96,116)(H,97,118)(H,98,112)(H,99,115)(H,100,106)/t39-,40-,52+,53-,59+,62-,63-,65+,66+,67-,68+,69-,70+,71+,72-,73+,75+,76-,77-,85-,86-,87-/m0/s1
• InChIKey: KROJKKORMCBRHV-UPWCVGKDSA-N
• XLogP: 1.64
• TPSA: 581.88 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.34
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (CID 16657930) is (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is CCCCc1ccc(CNCC(=O)N[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NC)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)c4ccc(cc4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The InChIKey is KROJKKORMCBRHV-UPWCVGKDSA-N. The full InChI is InChI=1S/C87H109ClN12O26/c1-10-11-12-41-13-15-42(16-14-41)35-93-36-61(106)100-87(7)34-63(120-40(5)77(87)111)125-75-72(109)71(108)59(37-101)123-85(75)126-74-57-28-46-29-58(74)122-56-24-20-45(27-51(56)88)70(107)68(98-78(112)52(91-8)25-38(2)3)83(117)94-53(32-60(89)105)79(113)95-66(46)82(116)96-65-44-19-23-54(103)49(26-44)64-50(30-47(102)31-55(64)104)67(80(114)92-9)97-84(118)69(99-81(65)115)73(43-17-21-48(121-57)22-18-43)124-62-33-86(6,90)76(110)39(4)119-62/h13-24,26-31,38-40,52-53,59,62-63,65-73,75-77,85,91,93,101-104,107-111H,10-12,25,32-37,90H2,1-9H3,(H2,89,105)(H,92,114)(H,94,117)(H,95,113)(H,96,116)(H,97,118)(H,98,112)(H,99,115)(H,100,106)/t39-,40-,52+,53-,59+,62-,63-,65+,66+,67-,68+,69-,70+,71+,72-,73+,75+,76-,77-,85-,86-,87-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide has a molecular weight of 1774.34 g/mol, XLogP of 1.64, 23 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[2-[(4-butylphenyl)methylamino]acetyl]amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-chloro-18,32,35,37-tetrahydroxy-N-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is sourced from PubChem (CID 16657930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).