[[(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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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

C83H113Cl2N12O34P3 — CID 59310754

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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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 59310754) has the molecular formula C83H113Cl2N12O34P3 and a molecular weight of 1986.69 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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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: 59310754
• Molecular Formula: C83H113Cl2N12O34P3
• Molecular Weight: 1986.69 g/mol
• Exact Mass: 1984.61
• 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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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)OCC(=O)NC(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/C83H113Cl2N12O34P3/c1-7-8-9-10-11-12-13-14-21-88-22-23-90-83(5)32-59(126-38(4)73(83)108)130-72-70(107)69(106)56(34-98)129-81(72)131-71-54-28-42-29-55(71)128-53-20-17-41(27-47(53)85)67(104)65-79(114)95-63(80(115)125-35-58(102)92-82(133(119,120)121)134(122,123)124)44-30-51(100)45(33-89-36-132(116,117)118)68(105)60(44)43-25-39(15-18-50(43)99)61(76(111)97-65)94-77(112)62(42)93-75(110)49(31-57(86)101)91-78(113)64(96-74(109)48(87-6)24-37(2)3)66(103)40-16-19-52(127-54)46(84)26-40/h15-20,25-30,37-38,48-49,56,59,61-67,69-70,72-73,81-82,87-90,98-100,103-108H,7-14,21-24,31-36H2,1-6H3,(H2,86,101)(H,91,113)(H,92,102)(H,93,110)(H,94,112)(H,95,114)(H,96,109)(H,97,111)(H2,116,117,118)(H2,119,120,121)(H2,122,123,124)/t38?,48?,49?,56?,59?,61?,62?,63-,64?,65?,66+,67-,69?,70?,72?,73?,81?,83?/m1/s1
• InChIKey: RZPIIQJKLXHYFC-XHTCHBHRSA-N
• XLogP: 0.91
• TPSA: 731.25 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.69
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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 59310754) 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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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)OCC(=O)NC(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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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 RZPIIQJKLXHYFC-XHTCHBHRSA-N. The full InChI is InChI=1S/C83H113Cl2N12O34P3/c1-7-8-9-10-11-12-13-14-21-88-22-23-90-83(5)32-59(126-38(4)73(83)108)130-72-70(107)69(106)56(34-98)129-81(72)131-71-54-28-42-29-55(71)128-53-20-17-41(27-47(53)85)67(104)65-79(114)95-63(80(115)125-35-58(102)92-82(133(119,120)121)134(122,123)124)44-30-51(100)45(33-89-36-132(116,117)118)68(105)60(44)43-25-39(15-18-50(43)99)61(76(111)97-65)94-77(112)62(42)93-75(110)49(31-57(86)101)91-78(113)64(96-74(109)48(87-6)24-37(2)3)66(103)40-16-19-52(127-54)46(84)26-40/h15-20,25-30,37-38,48-49,56,59,61-67,69-70,72-73,81-82,87-90,98-100,103-108H,7-14,21-24,31-36H2,1-6H3,(H2,86,101)(H,91,113)(H,92,102)(H,93,110)(H,94,112)(H,95,114)(H,96,109)(H,97,111)(H2,116,117,118)(H2,119,120,121)(H2,122,123,124)/t38?,48?,49?,56?,59?,61?,62?,63-,64?,65?,66+,67-,69?,70?,72?,73?,81?,83?/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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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 1986.69 g/mol, XLogP of 0.91, 35 rotatable bonds, 27 hydrogen bond donors, and 32 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-40-[2-(diphosphonomethylamino)-2-oxoethoxy]carbonyl-2,18,32,35,37-pentahydroxy-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 59310754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).