2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid

C64H112N4O34 — CID 59753294

IUPAC2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OCCC(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(CC(C)C(C(C)C)C(C)C)C(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C64H112N4O34/c1-27(2)44(28(3)4)29(5)19-36(34(11-15-95-61(57(87)88)20-37(76)45(65-10)53(99-61)49(83)30(6)72)12-16-96-62(58(89)90)21-38(77)46(66-31(7)73)54(100-62)50(84)41(80)24-69)35(13-17-97-63(59(91)92)22-39(78)47(67-32(8)74)55(101-63)51(85)42(81)25-70)14-18-98-64(60(93)94)23-40(79)48(68-33(9)75)56(102-64)52(86)43(82)26-71/h27-30,34-56,65,69-72,76-86H,11-26H2,1-10H3,(H,66,73)(H,67,74)(H,68,75)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/i6D
InChIKeyFMBUXHQCDQKTDU-RAMDWTOOSA-N
MW1482.60 g/mol
LogP-6.87
Rot. Bonds43

About 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid

2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid (PubChem CID 59753294) has the molecular formula C64H112N4O34 and a molecular weight of 1482.60 g/mol. Its IUPAC name is 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
PubChem CID59753294
Molecular FormulaC64H112N4O34
Molecular Weight1482.60 g/mol
Exact Mass1481.72
IUPAC Name2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OCCC(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(CC(C)C(C(C)C)C(C)C)C(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)(C(=O)O)CC(O)C1NC
InChIInChI=1S/C64H112N4O34/c1-27(2)44(28(3)4)29(5)19-36(34(11-15-95-61(57(87)88)20-37(76)45(65-10)53(99-61)49(83)30(6)72)12-16-96-62(58(89)90)21-38(77)46(66-31(7)73)54(100-62)50(84)41(80)24-69)35(13-17-97-63(59(91)92)22-39(78)47(67-32(8)74)55(101-63)51(85)42(81)25-70)14-18-98-64(60(93)94)23-40(79)48(68-33(9)75)56(102-64)52(86)43(82)26-71/h27-30,34-56,65,69-72,76-86H,11-26H2,1-10H3,(H,66,73)(H,67,74)(H,68,75)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/i6D
InChIKeyFMBUXHQCDQKTDU-RAMDWTOOSA-N
XLogP-6.87
TPSA625.82 Ų
H-Bond Donors23
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.60
LogP ≤ 5-6.87
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1031

Analyze 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid with MolForge

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Related Compounds

2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
CID 59753264
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
CID 59753273
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 69012124
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10051056
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 91848189
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512738
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101081623
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?
The IUPAC name of 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid (CID 59753294) is 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?
The canonical SMILES for 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OCCC(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(CC(C)C(C(C)C)C(C)C)C(CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)CCOC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)(C(=O)O)CC(O)C1NC.
What is the InChIKey of 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?
The InChIKey is FMBUXHQCDQKTDU-RAMDWTOOSA-N. The full InChI is InChI=1S/C64H112N4O34/c1-27(2)44(28(3)4)29(5)19-36(34(11-15-95-61(57(87)88)20-37(76)45(65-10)53(99-61)49(83)30(6)72)12-16-96-62(58(89)90)21-38(77)46(66-31(7)73)54(100-62)50(84)41(80)24-69)35(13-17-97-63(59(91)92)22-39(78)47(67-32(8)74)55(101-63)51(85)42(81)25-70)14-18-98-64(60(93)94)23-40(79)48(68-33(9)75)56(102-64)52(86)43(82)26-71/h27-30,34-56,65,69-72,76-86H,11-26H2,1-10H3,(H,66,73)(H,67,74)(H,68,75)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/i6D.
What are the key properties of 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?
2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid has a molecular weight of 1482.60 g/mol, XLogP of -6.87, 43 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 59753294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).