bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one

C208H374N18O100 — CID 159860866

About bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one

bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one (PubChem CID 159860866) has the molecular formula C208H374N18O100 and a molecular weight of 4727.31 g/mol. Its IUPAC name is bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one.

Molecular Properties

• Compound Name: bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one
• PubChem CID: 159860866
• Molecular Formula: C208H374N18O100
• Molecular Weight: 4727.31 g/mol
• Exact Mass: 4724.47
• IUPAC Name: bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one
• SMILES: CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CCCCCCCCCCCC(=O)CC.CCCCCCCCCCCCCC(=O)CC
• InChI: InChI=1S/2C89H157N9O49.C16H32O.C14H28O/c2*1-2-45(105)15-7-3-11-22-91-56(108)35-96(36-57(109)92-23-12-4-8-16-54(106)93-25-30-134-88-80(132)81(147-89-79(131)73(125)66(118)52(43-104)145-89)67(119)53(146-88)44-139-87-78(130)72(124)65(117)51(42-103)144-87)37-58(110)95-46(82(133)94-24-14-6-10-18-60(112)98(28-33-137-85-76(128)70(122)63(115)49(40-101)142-85)29-34-138-86-77(129)71(123)64(116)50(41-102)143-86)19-20-55(107)90-21-13-5-9-17-59(111)97(26-31-135-83-74(126)68(120)61(113)47(38-99)140-83)27-32-136-84-75(127)69(121)62(114)48(39-100)141-84;1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2;1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h2*46-53,61-81,83-89,99-104,113-132H,2-44H2,1H3,(H,90,107)(H,91,108)(H,92,109)(H,93,106)(H,94,133)(H,95,110);3-15H2,1-2H3;3-13H2,1-2H3/t46-,47+,48+,49+,50+,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68-,69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-,88-,89+;46-,47+,48+,49+,50+,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-,88-,89+;;/m00../s1
• InChIKey: NRCXODVLGANHMP-WUMXRUHRSA-N
• XLogP: -23.96
• TPSA: 1815.60 Ų
• H-Bond Donors: 64
• H-Bond Acceptors: 102
• Rotatable Bonds: 158
• Heavy Atoms: 326
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4727.31
LogP ≤ 5	-23.96
H-Bond Donors ≤ 5	64
H-Bond Acceptors ≤ 10	102

Frequently Asked Questions

What is the IUPAC name of bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one?

The IUPAC name of bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one (CID 159860866) is bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one.

What is the SMILES notation for bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one?

The canonical SMILES for bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one is CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CCCCCCCCCCCC(=O)CC.CCCCCCCCCCCCCC(=O)CC.

What is the InChIKey of bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one?

The InChIKey is NRCXODVLGANHMP-WUMXRUHRSA-N. The full InChI is InChI=1S/2C89H157N9O49.C16H32O.C14H28O/c2*1-2-45(105)15-7-3-11-22-91-56(108)35-96(36-57(109)92-23-12-4-8-16-54(106)93-25-30-134-88-80(132)81(147-89-79(131)73(125)66(118)52(43-104)145-89)67(119)53(146-88)44-139-87-78(130)72(124)65(117)51(42-103)144-87)37-58(110)95-46(82(133)94-24-14-6-10-18-60(112)98(28-33-137-85-76(128)70(122)63(115)49(40-101)142-85)29-34-138-86-77(129)71(123)64(116)50(41-102)143-86)19-20-55(107)90-21-13-5-9-17-59(111)97(26-31-135-83-74(126)68(120)61(113)47(38-99)140-83)27-32-136-84-75(127)69(121)62(114)48(39-100)141-84;1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2;1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h2*46-53,61-81,83-89,99-104,113-132H,2-44H2,1H3,(H,90,107)(H,91,108)(H,92,109)(H,93,106)(H,94,133)(H,95,110);3-15H2,1-2H3;3-13H2,1-2H3/t46-,47+,48+,49+,50+,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68-,69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-,88-,89+;46-,47+,48+,49+,50+,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-,88-,89+;;/m00../s1.

What are the key properties of bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one?

bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one has a molecular weight of 4727.31 g/mol, XLogP of -23.96, 158 rotatable bonds, 64 hydrogen bond donors, and 102 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-N,N'-bis[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(6-oxooctylamino)ethyl]amino]acetyl]amino]pentanediamide);hexadecan-3-one;tetradecan-3-one is sourced from PubChem (CID 159860866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).