2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid

C81H91Cl3N10O25 — CID 73350348

About 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid

2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid (PubChem CID 73350348) has the molecular formula C81H91Cl3N10O25 and a molecular weight of 1711.02 g/mol. Its IUPAC name is 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid
• PubChem CID: 73350348
• Molecular Formula: C81H91Cl3N10O25
• Molecular Weight: 1711.02 g/mol
• Exact Mass: 1708.52
• IUPAC Name: 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid
• SMILES: C/C=C/CN(C/C=C/C)[C@H](CC(C)C)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)NCC(=O)O)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)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C81H91Cl3N10O25/c1-7-9-21-94(22-10-8-2)49(23-35(3)4)74(108)91-64-66(102)38-12-19-52(46(83)25-38)115-54-27-40-28-55(70(54)119-80-71(69(105)68(104)56(34-95)117-80)118-59-32-81(6,72(106)36(5)114-59)93-42-16-14-41(82)15-17-42)116-53-20-13-39(26-47(53)84)67(103)65-79(113)90-63(75(109)86-33-58(100)101)45-29-43(96)30-51(98)60(45)44-24-37(11-18-50(44)97)61(76(110)92-65)89-77(111)62(40)88-73(107)48(31-57(85)99)87-78(64)112/h7-20,24-30,35-36,48-49,56,59,61-69,71-72,80,93,95-98,102-106H,21-23,31-34H2,1-6H3,(H2,85,99)(H,86,109)(H,87,112)(H,88,107)(H,89,111)(H,90,113)(H,91,108)(H,92,110)(H,100,101)/b9-7+,10-8+/t36-,48-,49+,56-,59-,61+,62+,63-,64+,65-,66+,67+,68+,69-,71-,72+,80-,81-/m0/s1
• InChIKey: CDTXSUDQGJMPKU-RRRCLVFMSA-N
• XLogP: 4.26
• TPSA: 536.81 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid (CID 73350348) is 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid is C/C=C/CN(C/C=C/C)[C@H](CC(C)C)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)NCC(=O)O)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)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid?

The InChIKey is CDTXSUDQGJMPKU-RRRCLVFMSA-N. The full InChI is InChI=1S/C81H91Cl3N10O25/c1-7-9-21-94(22-10-8-2)49(23-35(3)4)74(108)91-64-66(102)38-12-19-52(46(83)25-38)115-54-27-40-28-55(70(54)119-80-71(69(105)68(104)56(34-95)117-80)118-59-32-81(6,72(106)36(5)114-59)93-42-16-14-41(82)15-17-42)116-53-20-13-39(26-47(53)84)67(103)65-79(113)90-63(75(109)86-33-58(100)101)45-29-43(96)30-51(98)60(45)44-24-37(11-18-50(44)97)61(76(110)92-65)89-77(111)62(40)88-73(107)48(31-57(85)99)87-78(64)112/h7-20,24-30,35-36,48-49,56,59,61-69,71-72,80,93,95-98,102-106H,21-23,31-34H2,1-6H3,(H2,85,99)(H,86,109)(H,87,112)(H,88,107)(H,89,111)(H,90,113)(H,91,108)(H,92,110)(H,100,101)/b9-7+,10-8+/t36-,48-,49+,56-,59-,61+,62+,63-,64+,65-,66+,67+,68+,69-,71-,72+,80-,81-/m0/s1.

What are the key properties of 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid?

2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid has a molecular weight of 1711.02 g/mol, XLogP of 4.26, 21 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-19-[[(2R)-2-[bis[(E)-but-2-enyl]amino]-4-methylpentanoyl]amino]-5,15-dichloro-48-[(2S,3S,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-(4-chloroanilino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-carbonyl]amino]acetic acid is sourced from PubChem (CID 73350348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).