(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C93H118Cl2N12O26 — CID 46701400

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 46701400) has the molecular formula C93H118Cl2N12O26 and a molecular weight of 1890.93 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 46701400
• Molecular Formula: C93H118Cl2N12O26
• Molecular Weight: 1890.93 g/mol
• Exact Mass: 1888.77
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCc1ccc(NC(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=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(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1CCCCCC
• InChI: InChI=1S/C93H118Cl2N12O26/c1-8-10-12-16-20-46-22-26-52(33-47(46)21-17-13-11-9-2)100-91(125)99-31-19-15-14-18-30-98-42-55-61(110)39-54-69(77(55)114)53-34-48(23-27-60(53)109)70-85(119)106-74(88(122)104-72(54)89(123)124)76(113)50-25-29-63(57(95)36-50)129-65-38-51-37-64(80(65)132-90-81(79(116)78(115)66(43-108)130-90)131-68-41-93(6)82(45(5)127-68)133-92(126)107-93)128-62-28-24-49(35-56(62)94)75(112)73(105-83(117)58(97-7)32-44(3)4)87(121)101-59(40-67(96)111)84(118)102-71(51)86(120)103-70/h22-29,33-39,44-45,58-59,66,68,70-76,78-79,81-82,90,97-98,108-110,112-116H,8-21,30-32,40-43H2,1-7H3,(H2,96,111)(H,101,121)(H,102,118)(H,103,120)(H,104,122)(H,105,117)(H,106,119)(H,107,126)(H,123,124)(H2,99,100,125)/t45-,58+,59-,66+,68-,70+,71+,72-,73+,74-,75+,76+,78+,79-,81+,82+,90-,93-/m0/s1
• InChIKey: SUVDPAAODYQPOA-MLMWAZPQSA-N
• XLogP: 7.61
• TPSA: 575.73 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.93
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 46701400) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCc1ccc(NC(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=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(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1CCCCCC.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is SUVDPAAODYQPOA-MLMWAZPQSA-N. The full InChI is InChI=1S/C93H118Cl2N12O26/c1-8-10-12-16-20-46-22-26-52(33-47(46)21-17-13-11-9-2)100-91(125)99-31-19-15-14-18-30-98-42-55-61(110)39-54-69(77(55)114)53-34-48(23-27-60(53)109)70-85(119)106-74(88(122)104-72(54)89(123)124)76(113)50-25-29-63(57(95)36-50)129-65-38-51-37-64(80(65)132-90-81(79(116)78(115)66(43-108)130-90)131-68-41-93(6)82(45(5)127-68)133-92(126)107-93)128-62-28-24-49(35-56(62)94)75(112)73(105-83(117)58(97-7)32-44(3)4)87(121)101-59(40-67(96)111)84(118)102-71(51)86(120)103-70/h22-29,33-39,44-45,58-59,66,68,70-76,78-79,81-82,90,97-98,108-110,112-116H,8-21,30-32,40-43H2,1-7H3,(H2,96,111)(H,101,121)(H,102,118)(H,103,120)(H,104,122)(H,105,117)(H,106,119)(H,107,126)(H,123,124)(H2,99,100,125)/t45-,58+,59-,66+,68-,70+,71+,72-,73+,74-,75+,76+,78+,79-,81+,82+,90-,93-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1890.93 g/mol, XLogP of 7.61, 33 rotatable bonds, 21 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)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[6-[(3,4-dihexylphenyl)carbamoylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 46701400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).