[[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid

C85H117Cl2N12O36P3 — CID 59310839

About [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid

[[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid (PubChem CID 59310839) has the molecular formula C85H117Cl2N12O36P3 and a molecular weight of 2046.75 g/mol. Its IUPAC name is [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid
• PubChem CID: 59310839
• Molecular Formula: C85H117Cl2N12O36P3
• Molecular Weight: 2046.75 g/mol
• Exact Mass: 2044.63
• IUPAC Name: [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid
• SMILES: CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)OCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CO)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C85H117Cl2N12O36P3/c1-7-8-9-10-11-12-13-14-22-90-24-25-93-84(5)34-60(130-40(4)74(84)109)134-73-71(108)70(107)58(36-100)133-82(73)135-72-56-30-44-31-57(72)132-55-20-17-43(29-49(55)87)68(105)66-80(115)97-64(81(116)128-38-129-83(117)92-23-21-85(118,137(122,123)124)138(125,126)127)46-32-53(102)47(35-91-37-136(119,120)121)69(106)61(46)45-27-41(15-18-52(45)101)62(77(112)99-66)96-78(113)63(44)95-76(111)51(33-59(88)103)94-79(114)65(98-75(110)50(89-6)26-39(2)3)67(104)42-16-19-54(131-56)48(86)28-42/h15-20,27-32,39-40,50-51,58,60,62-68,70-71,73-74,82,89-91,93,100-102,104-109,118H,7-14,21-26,33-38H2,1-6H3,(H2,88,103)(H,92,117)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)/t40?,50?,51?,58?,60?,62?,63?,64-,65?,66?,67+,68-,70?,71?,73?,74?,82?,84?/m1/s1
• InChIKey: AIXVSVBRXQFNOL-WXLNOYRDSA-N
• XLogP: 1.23
• TPSA: 760.71 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.75
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid?

The IUPAC name of [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid (CID 59310839) is [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid.

What is the SMILES notation for [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid?

The canonical SMILES for [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid is CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)OCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c5cc(O)c(CNCP(=O)(O)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-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid?

The InChIKey is AIXVSVBRXQFNOL-WXLNOYRDSA-N. The full InChI is InChI=1S/C85H117Cl2N12O36P3/c1-7-8-9-10-11-12-13-14-22-90-24-25-93-84(5)34-60(130-40(4)74(84)109)134-73-71(108)70(107)58(36-100)133-82(73)135-72-56-30-44-31-57(72)132-55-20-17-43(29-49(55)87)68(105)66-80(115)97-64(81(116)128-38-129-83(117)92-23-21-85(118,137(122,123)124)138(125,126)127)46-32-53(102)47(35-91-37-136(119,120)121)69(106)61(46)45-27-41(15-18-52(45)101)62(77(112)99-66)96-78(113)63(44)95-76(111)51(33-59(88)103)94-79(114)65(98-75(110)50(89-6)26-39(2)3)67(104)42-16-19-54(131-56)48(86)28-42/h15-20,27-32,39-40,50-51,58,60,62-68,70-71,73-74,82,89-91,93,100-102,104-109,118H,7-14,21-26,33-38H2,1-6H3,(H2,88,103)(H,92,117)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)/t40?,50?,51?,58?,60?,62?,63?,64-,65?,66?,67+,68-,70?,71?,73?,74?,82?,84?/m1/s1.

What are the key properties of [[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid?

[[(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid has a molecular weight of 2046.75 g/mol, XLogP of 1.23, 37 rotatable bonds, 28 hydrogen bond donors, and 34 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-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-40-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethoxycarbonyl]-19-[[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-pentadecaen-36-yl]methylamino]methylphosphonic acid is sourced from PubChem (CID 59310839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).