(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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

C86H114Cl2N12O33P2 — CID 176547526

About (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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

(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 176547526) has the molecular formula C86H114Cl2N12O33P2 and a molecular weight of 1976.76 g/mol. Its IUPAC name is (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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: (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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: 176547526
• Molecular Formula: C86H114Cl2N12O33P2
• Molecular Weight: 1976.76 g/mol
• Exact Mass: 1974.65
• IUPAC Name: (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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: CCCCCCCCCCNCCN[C@@]1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)N(C)C(=O)CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c5cc(O)c(CNCC=O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CO)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C86H114Cl2N12O33P2/c1-7-8-9-10-11-12-13-14-23-90-24-25-92-86(5)36-62(128-40(4)76(86)113)132-75-73(112)72(111)58(38-102)131-84(75)133-74-56-32-44-33-57(74)130-55-20-17-43(31-49(55)88)70(109)68-82(119)97-66(83(120)121)46-34-53(104)47(37-91-26-27-101)71(110)63(46)45-29-41(15-18-52(45)103)64(79(116)99-68)96-80(117)65(44)95-77(114)50(35-59(89)105)93-81(118)67(69(108)42-16-19-54(129-56)48(87)30-42)98-78(115)51(28-39(2)3)100(6)61(107)22-21-60(106)94-85(134(122,123)124)135(125,126)127/h15-20,27,29-34,39-40,50-51,58,62,64-70,72-73,75-76,84-85,90-92,102-104,108-113H,7-14,21-26,28,35-38H2,1-6H3,(H2,89,105)(H,93,118)(H,94,106)(H,95,114)(H,96,117)(H,97,119)(H,98,115)(H,99,116)(H,120,121)(H2,122,123,124)(H2,125,126,127)/t40?,50?,51?,58?,62?,64?,65?,66-,67?,68?,69+,70-,72?,73?,75?,76?,84?,86+/m1/s1
• InChIKey: PHGGYKNIGPBWMG-PFAHATNISA-N
• XLogP: 1.53
• TPSA: 710.07 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.76
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 176547526) is (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 CCCCCCCCCCNCCN[C@@]1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)N(C)C(=O)CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c5cc(O)c(CNCC=O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CO)C(O)C2O)OC(C)C1O.

What is the InChIKey of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 PHGGYKNIGPBWMG-PFAHATNISA-N. The full InChI is InChI=1S/C86H114Cl2N12O33P2/c1-7-8-9-10-11-12-13-14-23-90-24-25-92-86(5)36-62(128-40(4)76(86)113)132-75-73(112)72(111)58(38-102)131-84(75)133-74-56-32-44-33-57(74)130-55-20-17-43(31-49(55)88)70(109)68-82(119)97-66(83(120)121)46-34-53(104)47(37-91-26-27-101)71(110)63(46)45-29-41(15-18-52(45)103)64(79(116)99-68)96-80(117)65(44)95-77(114)50(35-59(89)105)93-81(118)67(69(108)42-16-19-54(129-56)48(87)30-42)98-78(115)51(28-39(2)3)100(6)61(107)22-21-60(106)94-85(134(122,123)124)135(125,126)127/h15-20,27,29-34,39-40,50-51,58,62,64-70,72-73,75-76,84-85,90-92,102-104,108-113H,7-14,21-26,28,35-38H2,1-6H3,(H2,89,105)(H,93,118)(H,94,106)(H,95,114)(H,96,117)(H,97,119)(H,98,115)(H,99,116)(H,120,121)(H2,122,123,124)(H2,125,126,127)/t40?,50?,51?,58?,62?,64?,65?,66-,67?,68?,69+,70-,72?,73?,75?,76?,84?,86+/m1/s1.

What are the key properties of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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?

(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 1976.76 g/mol, XLogP of 1.53, 36 rotatable bonds, 25 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-[[4-(diphosphonomethylamino)-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[(2-oxoethylamino)methyl]-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 176547526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).