2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide

C69H122N8O33 — CID 153463935

About 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide

2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide (PubChem CID 153463935) has the molecular formula C69H122N8O33 and a molecular weight of 1591.76 g/mol. Its IUPAC name is 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide
• PubChem CID: 153463935
• Molecular Formula: C69H122N8O33
• Molecular Weight: 1591.76 g/mol
• Exact Mass: 1590.81
• IUPAC Name: 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide
• SMILES: CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1CC(C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)CCCO[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
• InChI: InChI=1S/C69H122N8O33/c1-4-39(80)15-8-5-10-18-70-45(82)28-76(30-47(84)72-20-12-7-13-21-73-48(85)31-77(32-49(86)74-22-25-102-41-27-37(2)51(88)57(94)53(41)90)33-50(87)75-23-26-104-66-61(98)58(95)52(89)38(3)106-66)29-46(83)71-19-11-6-9-16-40(81)17-14-24-103-68-64(101)65(110-69-63(100)60(97)55(92)43(35-79)108-69)56(93)44(109-68)36-105-67-62(99)59(96)54(91)42(34-78)107-67/h37-38,41-44,51-69,78-79,88-101H,4-36H2,1-3H3,(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t37?,38-,41+,42+,43+,44+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69+/m0/s1
• InChIKey: ZXORLWJIHNWUOA-YZVKOUGDSA-N
• XLogP: -10.28
• TPSA: 621.97 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 51
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.76
LogP ≤ 5	-10.28
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide?

The IUPAC name of 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide (CID 153463935) is 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide.

What is the SMILES notation for 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide?

The canonical SMILES for 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide is CCC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1CC(C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)CCCO[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.

What is the InChIKey of 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide?

The InChIKey is ZXORLWJIHNWUOA-YZVKOUGDSA-N. The full InChI is InChI=1S/C69H122N8O33/c1-4-39(80)15-8-5-10-18-70-45(82)28-76(30-47(84)72-20-12-7-13-21-73-48(85)31-77(32-49(86)74-22-25-102-41-27-37(2)51(88)57(94)53(41)90)33-50(87)75-23-26-104-66-61(98)58(95)52(89)38(3)106-66)29-46(83)71-19-11-6-9-16-40(81)17-14-24-103-68-64(101)65(110-69-63(100)60(97)55(92)43(35-79)108-69)56(93)44(109-68)36-105-67-62(99)59(96)54(91)42(34-78)107-67/h37-38,41-44,51-69,78-79,88-101H,4-36H2,1-3H3,(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t37?,38-,41+,42+,43+,44+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69+/m0/s1.

What are the key properties of 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide?

2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide has a molecular weight of 1591.76 g/mol, XLogP of -10.28, 51 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[9-[(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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]-N-(6-oxooctyl)acetamide is sourced from PubChem (CID 153463935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).