(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid

C82H98Cl2N10O26 — CID 89335789

About (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid (PubChem CID 89335789) has the molecular formula C82H98Cl2N10O26 and a molecular weight of 1710.64 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid
• PubChem CID: 89335789
• Molecular Formula: C82H98Cl2N10O26
• Molecular Weight: 1710.64 g/mol
• Exact Mass: 1708.60
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid
• SMILES: CCCCCCCCOc1ccc(CNCC(=O)N[C@@]2(C)C[C@H](OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](N)CC(C)C)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)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1
• InChI: InChI=1S/C82H98Cl2N10O26/c1-6-7-8-9-10-11-22-114-44-17-12-38(13-18-44)33-87-34-59(100)94-82(5)32-60(115-37(4)73(82)105)119-72-70(104)69(103)57(35-95)118-81(72)120-71-55-27-42-28-56(71)117-54-21-16-41(26-48(54)84)68(102)66-79(111)91-64(80(112)113)46-29-43(96)30-52(98)61(46)45-24-39(14-19-51(45)97)62(76(108)93-66)90-77(109)63(42)89-75(107)50(31-58(86)99)88-78(110)65(92-74(106)49(85)23-36(2)3)67(101)40-15-20-53(116-55)47(83)25-40/h12-21,24-30,36-37,49-50,57,60,62-70,72-73,81,87,95-98,101-105H,6-11,22-23,31-35,85H2,1-5H3,(H2,86,99)(H,88,110)(H,89,107)(H,90,109)(H,91,111)(H,92,106)(H,93,108)(H,94,100)(H,112,113)/t37-,49-,50-,57+,60-,62+,63+,64-,65+,66-,67+,68+,69+,70-,72?,73+,81?,82-/m0/s1
• InChIKey: STHBFAYOMGCGJP-KKTUOIIMSA-N
• XLogP: 3.53
• TPSA: 568.82 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid (CID 89335789) is (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid is CCCCCCCCOc1ccc(CNCC(=O)N[C@@]2(C)C[C@H](OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](N)CC(C)C)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)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)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)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid?

The InChIKey is STHBFAYOMGCGJP-KKTUOIIMSA-N. The full InChI is InChI=1S/C82H98Cl2N10O26/c1-6-7-8-9-10-11-22-114-44-17-12-38(13-18-44)33-87-34-59(100)94-82(5)32-60(115-37(4)73(82)105)119-72-70(104)69(103)57(35-95)118-81(72)120-71-55-27-42-28-56(71)117-54-21-16-41(26-48(54)84)68(102)66-79(111)91-64(80(112)113)46-29-43(96)30-52(98)61(46)45-24-39(14-19-51(45)97)62(76(108)93-66)90-77(109)63(42)89-75(107)50(31-58(86)99)88-78(110)65(92-74(106)49(85)23-36(2)3)67(101)40-15-20-53(116-55)47(83)25-40/h12-21,24-30,36-37,49-50,57,60,62-70,72-73,81,87,95-98,101-105H,6-11,22-23,31-35,85H2,1-5H3,(H2,86,99)(H,88,110)(H,89,107)(H,90,109)(H,91,111)(H,92,106)(H,93,108)(H,94,100)(H,112,113)/t37-,49-,50-,57+,60-,62+,63+,64-,65+,66-,67+,68+,69+,70-,72?,73+,81?,82-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid has a molecular weight of 1710.64 g/mol, XLogP of 3.53, 25 rotatable bonds, 20 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)-19-[[(2S)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[2-[(4-octoxyphenyl)methylamino]acetyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-carboxylic acid is sourced from PubChem (CID 89335789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).