benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate

C101H172N10O51 — CID 171563898

About benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate

benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate (PubChem CID 171563898) has the molecular formula C101H172N10O51 and a molecular weight of 2342.51 g/mol. Its IUPAC name is benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate
• PubChem CID: 171563898
• Molecular Formula: C101H172N10O51
• Molecular Weight: 2342.51 g/mol
• Exact Mass: 2341.12
• IUPAC Name: benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate
• SMILES: O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)N(CCOC1O[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)CC(=O)NCCCCCC(=O)N(CCOC1O[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)NCCCC[C@H](NC(=O)CCCCC(=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)C(=O)NCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C101H172N10O51/c112-47-57-73(127)80(134)86(140)95(155-57)149-40-35-110(36-41-150-96-87(141)81(135)74(128)58(48-113)156-96)70(124)26-9-3-16-30-104-68(122)45-109(46-69(123)105-31-17-4-10-27-71(125)111(37-42-151-97-88(142)82(136)75(129)59(49-114)157-97)38-43-152-98-89(143)83(137)76(130)60(50-115)158-98)44-67(121)103-29-15-2-8-23-64(118)102-32-19-14-22-56(94(147)107-33-18-5-11-28-72(126)153-53-55-20-6-1-7-21-55)108-66(120)25-13-12-24-65(119)106-34-39-148-100-92(146)93(162-101-91(145)85(139)78(132)62(52-117)160-101)79(133)63(161-100)54-154-99-90(144)84(138)77(131)61(51-116)159-99/h1,6-7,20-21,56-63,73-93,95-101,112-117,127-146H,2-5,8-19,22-54H2,(H,102,118)(H,103,121)(H,104,122)(H,105,123)(H,106,119)(H,107,147)(H,108,120)/t56-,57+,58+,59+,60+,61+,62+,63+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-,96?,97-,98?,99-,100-,101+/m0/s1
• InChIKey: QPHDTDYOFKOKJN-VBBDZFOMSA-N
• XLogP: -15.43
• TPSA: 929.06 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 52
• Rotatable Bonds: 75
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.51
LogP ≤ 5	-15.43
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate?

The IUPAC name of benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate (CID 171563898) is benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate.

What is the SMILES notation for benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate?

The canonical SMILES for benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate is O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)N(CCOC1O[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)CC(=O)NCCCCCC(=O)N(CCOC1O[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)NCCCC[C@H](NC(=O)CCCCC(=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)C(=O)NCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate?

The InChIKey is QPHDTDYOFKOKJN-VBBDZFOMSA-N. The full InChI is InChI=1S/C101H172N10O51/c112-47-57-73(127)80(134)86(140)95(155-57)149-40-35-110(36-41-150-96-87(141)81(135)74(128)58(48-113)156-96)70(124)26-9-3-16-30-104-68(122)45-109(46-69(123)105-31-17-4-10-27-71(125)111(37-42-151-97-88(142)82(136)75(129)59(49-114)157-97)38-43-152-98-89(143)83(137)76(130)60(50-115)158-98)44-67(121)103-29-15-2-8-23-64(118)102-32-19-14-22-56(94(147)107-33-18-5-11-28-72(126)153-53-55-20-6-1-7-21-55)108-66(120)25-13-12-24-65(119)106-34-39-148-100-92(146)93(162-101-91(145)85(139)78(132)62(52-117)160-101)79(133)63(161-100)54-154-99-90(144)84(138)77(131)61(51-116)159-99/h1,6-7,20-21,56-63,73-93,95-101,112-117,127-146H,2-5,8-19,22-54H2,(H,102,118)(H,103,121)(H,104,122)(H,105,123)(H,106,119)(H,107,147)(H,108,120)/t56-,57+,58+,59+,60+,61+,62+,63+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-,96?,97-,98?,99-,100-,101+/m0/s1.

What are the key properties of benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate?

benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate has a molecular weight of 2342.51 g/mol, XLogP of -15.43, 75 rotatable bonds, 33 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[(2S)-6-[6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-oxohexanoyl]amino]hexanoyl]amino]hexanoate is sourced from PubChem (CID 171563898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).