(1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C88H95Cl2N12O26- — CID 59709486

About (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 59709486) has the molecular formula C88H95Cl2N12O26- and a molecular weight of 1807.69 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 59709486
• Molecular Formula: C88H95Cl2N12O26-
• Molecular Weight: 1807.69 g/mol
• Exact Mass: 1805.59
• IUPAC Name: (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(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(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCc4cccc(NC(=O)c5ccc(C)c(OCc6ccccc6)c5N[O-])c4)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(cc2Cl)[C@H]1O
• InChI: InChI=1S/C88H95Cl2N12O26/c1-37(2)23-53(93-6)80(114)100-69-71(108)43-17-21-57(51(89)26-43)124-59-28-45-29-60(76(59)128-87-77(74(111)73(110)61(35-103)126-87)127-63-33-88(5,92)78(112)39(4)123-63)125-58-22-18-44(27-52(58)90)72(109)70-86(120)99-68(82(116)94-34-41-13-10-14-46(24-41)95-79(113)48-19-15-38(3)75(67(48)102-121)122-36-40-11-8-7-9-12-40)50-30-47(104)31-56(106)64(50)49-25-42(16-20-55(49)105)65(83(117)101-70)98-84(118)66(45)97-81(115)54(32-62(91)107)96-85(69)119/h7-22,24-31,37,39,53-54,61,63,65-66,68-74,77-78,87,93,102-106,108-112H,23,32-36,92H2,1-6H3,(H2,91,107)(H,94,116)(H,95,113)(H,96,119)(H,97,115)(H,98,118)(H,99,120)(H,100,114)(H,101,117)/q-1/t39-,53+,54-,61+,63-,65+,66?,68+,69+,70-,71+,72+,73+,74-,77+,78+,87-,88-/m0/s1
• InChIKey: HENAVUPVNQTGSO-NCENIVQASA-N
• XLogP: 4.39
• TPSA: 595.71 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 59709486) is (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(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(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCc4cccc(NC(=O)c5ccc(C)c(OCc6ccccc6)c5N[O-])c4)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(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is HENAVUPVNQTGSO-NCENIVQASA-N. The full InChI is InChI=1S/C88H95Cl2N12O26/c1-37(2)23-53(93-6)80(114)100-69-71(108)43-17-21-57(51(89)26-43)124-59-28-45-29-60(76(59)128-87-77(74(111)73(110)61(35-103)126-87)127-63-33-88(5,92)78(112)39(4)123-63)125-58-22-18-44(27-52(58)90)72(109)70-86(120)99-68(82(116)94-34-41-13-10-14-46(24-41)95-79(113)48-19-15-38(3)75(67(48)102-121)122-36-40-11-8-7-9-12-40)50-30-47(104)31-56(106)64(50)49-25-42(16-20-55(49)105)65(83(117)101-70)98-84(118)66(45)97-81(115)54(32-62(91)107)96-85(69)119/h7-22,24-31,37,39,53-54,61,63,65-66,68-74,77-78,87,93,102-106,108-112H,23,32-36,92H2,1-6H3,(H2,91,107)(H,94,116)(H,95,113)(H,96,119)(H,97,115)(H,98,118)(H,99,120)(H,100,114)(H,101,117)/q-1/t39-,53+,54-,61+,63-,65+,66?,68+,69+,70-,71+,72+,73+,74-,77+,78+,87-,88-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1807.69 g/mol, XLogP of 4.39, 21 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,28R,40R)-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)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-N-[[3-[[4-methyl-2-(oxidoamino)-3-phenylmethoxybenzoyl]amino]phenyl]methyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 59709486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).