[3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C71H86Cl2N10O33P2 — CID 176547544

About [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 176547544) has the molecular formula C71H86Cl2N10O33P2 and a molecular weight of 1740.36 g/mol. Its IUPAC name is [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
• PubChem CID: 176547544
• Molecular Formula: C71H86Cl2N10O33P2
• Molecular Weight: 1740.36 g/mol
• Exact Mass: 1738.42
• IUPAC Name: [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
• SMILES: CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)OCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@](C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@@H]1O
• InChI: InChI=1S/C71H86Cl2N10O33P2/c1-26(2)14-37(76-5)61(94)82-52-54(89)29-7-10-41(35(72)16-29)112-43-18-31-19-44(58(43)116-68-59(57(92)56(91)45(24-84)114-68)115-47-23-70(4,75)60(93)27(3)111-47)113-42-11-8-30(17-36(42)73)55(90)53-66(99)81-51(67(100)109-25-110-69(101)77-13-12-71(102,117(103,104)105)118(106,107)108)34-20-32(85)21-40(87)48(34)33-15-28(6-9-39(33)86)49(63(96)83-53)80-64(97)50(31)79-62(95)38(22-46(74)88)78-65(52)98/h6-11,15-21,26-27,37-38,45,47,49-57,59-60,68,76,84-87,89-93,102H,12-14,22-25,75H2,1-5H3,(H2,74,88)(H,77,101)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H2,103,104,105)(H2,106,107,108)/t27?,37?,38?,45?,47?,49?,50?,51-,52?,53?,54+,55-,56?,57?,59?,60?,68?,70+/m1/s1
• InChIKey: ARVVIZLQCXXNJT-VLYONVOXSA-N
• XLogP: -1.36
• TPSA: 693.11 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.36
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 176547544) is [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)OCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@](C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@@H]1O.

What is the InChIKey of [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The InChIKey is ARVVIZLQCXXNJT-VLYONVOXSA-N. The full InChI is InChI=1S/C71H86Cl2N10O33P2/c1-26(2)14-37(76-5)61(94)82-52-54(89)29-7-10-41(35(72)16-29)112-43-18-31-19-44(58(43)116-68-59(57(92)56(91)45(24-84)114-68)115-47-23-70(4,75)60(93)27(3)111-47)113-42-11-8-30(17-36(42)73)55(90)53-66(99)81-51(67(100)109-25-110-69(101)77-13-12-71(102,117(103,104)105)118(106,107)108)34-20-32(85)21-40(87)48(34)33-15-28(6-9-39(33)86)49(63(96)83-53)80-64(97)50(31)79-62(95)38(22-46(74)88)78-65(52)98/h6-11,15-21,26-27,37-38,45,47,49-57,59-60,68,76,84-87,89-93,102H,12-14,22-25,75H2,1-5H3,(H2,74,88)(H,77,101)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H2,103,104,105)(H2,106,107,108)/t27?,37?,38?,45?,47?,49?,50?,51-,52?,53?,54+,55-,56?,57?,59?,60?,68?,70+/m1/s1.

What are the key properties of [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

[3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 1740.36 g/mol, XLogP of -1.36, 20 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,18S,40R)-48-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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(39),35,37,46,49-pentadecaene-40-carbonyl]oxymethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 176547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).