(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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid

C96H116Cl3N13O30 — CID 51356675

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid

(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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid (PubChem CID 51356675) has the molecular formula C96H116Cl3N13O30 and a molecular weight of 2038.40 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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid.

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid
• PubChem CID: 51356675
• Molecular Formula: C96H116Cl3N13O30
• Molecular Weight: 2038.40 g/mol
• Exact Mass: 2035.70
• 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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CNCCCNCCCN
• InChI: InChI=1S/C96H116Cl3N13O30/c1-43(2)28-60(112(7)94(132)134-42-133-69(118)40-104-27-9-26-103-25-8-24-100)87(125)110-76-78(119)50-17-22-63(57(98)30-50)137-65-32-52-33-66(82(65)142-93-83(80(121)79(120)67(41-113)139-93)141-71-38-96(6,85(123)45(4)136-71)105-39-46-10-12-47(13-11-46)48-14-19-53(97)20-15-48)138-64-23-18-51(31-58(64)99)81(140-70-37-95(5,102)84(122)44(3)135-70)77-91(129)109-75(92(130)131)56-34-54(114)35-62(116)72(56)55-29-49(16-21-61(55)115)73(88(126)111-77)108-89(127)74(52)107-86(124)59(36-68(101)117)106-90(76)128/h10-23,29-35,43-45,59-60,67,70-71,73-81,83-85,93,103-105,113-116,119-123H,8-9,24-28,36-42,100,102H2,1-7H3,(H2,101,117)(H,106,128)(H,107,124)(H,108,127)(H,109,129)(H,110,125)(H,111,126)(H,130,131)/t44-,45-,59-,60+,67+,70-,71-,73+,74+,75-,76+,77-,78+,79+,80-,81+,83+,84-,85-,93?,95-,96-/m0/s1
• InChIKey: UJBUDHYMCBAWPT-JGGFXGGDSA-N
• XLogP: 3.76
• TPSA: 654.87 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.40
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid?

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid (CID 51356675) 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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid.

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid?

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid is CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CNCCCNCCCN.

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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid?

The InChIKey is UJBUDHYMCBAWPT-JGGFXGGDSA-N. The full InChI is InChI=1S/C96H116Cl3N13O30/c1-43(2)28-60(112(7)94(132)134-42-133-69(118)40-104-27-9-26-103-25-8-24-100)87(125)110-76-78(119)50-17-22-63(57(98)30-50)137-65-32-52-33-66(82(65)142-93-83(80(121)79(120)67(41-113)139-93)141-71-38-96(6,85(123)45(4)136-71)105-39-46-10-12-47(13-11-46)48-14-19-53(97)20-15-48)138-64-23-18-51(31-58(64)99)81(140-70-37-95(5,102)84(122)44(3)135-70)77-91(129)109-75(92(130)131)56-34-54(114)35-62(116)72(56)55-29-49(16-21-61(55)115)73(88(126)111-77)108-89(127)74(52)107-86(124)59(36-68(101)117)106-90(76)128/h10-23,29-35,43-45,59-60,67,70-71,73-81,83-85,93,103-105,113-116,119-123H,8-9,24-28,36-42,100,102H2,1-7H3,(H2,101,117)(H,106,128)(H,107,124)(H,108,127)(H,109,129)(H,110,125)(H,111,126)(H,130,131)/t44-,45-,59-,60+,67+,70-,71-,73+,74+,75-,76+,77-,78+,79+,80-,81+,83+,84-,85-,93?,95-,96-/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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid?

(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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid has a molecular weight of 2038.40 g/mol, XLogP of 3.76, 30 rotatable bonds, 22 hydrogen bond donors, and 34 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)-19-[[(2R)-2-[[2-[3-(3-aminopropylamino)propylamino]acetyl]oxymethoxycarbonyl-methylamino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-carboxylic acid is sourced from PubChem (CID 51356675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).