About [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid
[3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid (PubChem CID 159266967) has the molecular formula C134H236N14O58P2
and a molecular weight of 3033.35 g/mol. Its IUPAC name is [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid.
Frequently Asked Questions
What is the IUPAC name of [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid?
The IUPAC name of [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid (CID 159266967) is [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid.
What is the SMILES notation for [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid?
The canonical SMILES for [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid is CC(=O)NC1[C@H](OCCCCC(=O)CCC(=O)NCCCN(CCCN(CCCNC(=O)CCC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCCCC(=O)CCCCCCC(=O)NCCCN(CCCN(CCCNC(=O)CCCCCCC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid?
The InChIKey is KXFPXVVVWZEWPS-HIOSRMEFSA-N. The full InChI is InChI=1S/C73H130N7O29P.C61H106N7O29P/c1-48(84)76-61-67(97)64(94)55(44-81)107-71(61)103-41-20-17-29-51(87)26-11-5-8-14-32-58(91)74-35-23-37-79(60(93)34-16-10-7-13-28-53(89)31-19-22-43-105-73-63(78-50(3)86)69(99)66(96)57(46-83)109-73)39-25-40-80(70(100)54(90)47-106-110(4,101)102)38-24-36-75-59(92)33-15-9-6-12-27-52(88)30-18-21-42-104-72-62(77-49(2)85)68(98)65(95)56(45-82)108-72;1-36(72)64-49-55(85)52(82)43(32-69)95-59(49)91-29-8-5-14-39(75)17-20-46(79)62-23-11-25-67(48(81)22-19-41(77)16-7-10-31-93-61-51(66-38(3)74)57(87)54(84)45(34-71)97-61)27-13-28-68(58(88)42(78)35-94-98(4,89)90)26-12-24-63-47(80)21-18-40(76)15-6-9-30-92-60-50(65-37(2)73)56(86)53(83)44(33-70)96-60/h54-57,61-69,71-73,81-83,90,94-99H,5-47H2,1-4H3,(H,74,91)(H,75,92)(H,76,84)(H,77,85)(H,78,86)(H,101,102);42-45,49-57,59-61,69-71,78,82-87H,5-35H2,1-4H3,(H,62,79)(H,63,80)(H,64,72)(H,65,73)(H,66,74)(H,89,90)/t54?,55?,56?,57?,61?,62?,63?,64-,65-,66-,67+,68+,69+,71+,72+,73+;42?,43?,44?,45?,49?,50?,51?,52-,53-,54-,55+,56+,57+,59+,60+,61+/m00/s1.
What are the key properties of [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid?
[3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid has a molecular weight of 3033.35 g/mol, XLogP of -5.96, 110 rotatable bonds, 32 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid is sourced from PubChem (CID 159266967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).