N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide

C72H123N3O49 — CID 122629257

About N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide

N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide (PubChem CID 122629257) has the molecular formula C72H123N3O49 and a molecular weight of 1814.75 g/mol. Its IUPAC name is N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
• PubChem CID: 122629257
• Molecular Formula: C72H123N3O49
• Molecular Weight: 1814.75 g/mol
• Exact Mass: 1813.72
• IUPAC Name: N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(OCC3CC(OC4O[C@@H](CO)[C@@H](O)C(O)C4O)[C@H](O)C(COC4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)O3)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O
• InChI: InChI=1S/C72H123N3O49/c1-19(2)58-38(74-22(5)84)47(95)60(31(13-80)110-58)119-66-39(75-23(6)85)48(96)61(33(15-82)116-66)121-71-57(105)63(56(104)68(124-71)107-16-24-7-27(111-69-54(102)50(98)44(92)29(11-78)113-69)42(90)34(109-24)18-108-67-53(101)49(97)43(91)28(10-77)112-67)122-72-64(52(100)45(93)30(12-79)114-72)123-65-20(3)40(88)59(32(14-81)115-65)120-70-55(103)51(99)46(94)35(117-70)17-106-36-8-25(86)37(73-21(4)83)62(118-36)41(89)26(87)9-76/h19-20,24-72,76-82,86-105H,7-18H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t20?,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36-,37+,38?,39?,40+,41?,42-,43+,44+,45+,46-,47+,48+,49-,50?,51-,52-,53+,54?,55?,56-,57?,58-,59+,60+,61+,62?,63-,64?,65-,66-,67?,68?,69?,70-,71+,72+/m0/s1
• InChIKey: VSUKARUBHQFHRT-FEYFXBRISA-N
• XLogP: -18.61
• TPSA: 808.88 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 49
• Rotatable Bonds: 34
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.75
LogP ≤ 5	-18.61
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide (CID 122629257) is N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide is CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(OCC3CC(OC4O[C@@H](CO)[C@@H](O)C(O)C4O)[C@H](O)C(COC4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)O3)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O.

What is the InChIKey of N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?

The InChIKey is VSUKARUBHQFHRT-FEYFXBRISA-N. The full InChI is InChI=1S/C72H123N3O49/c1-19(2)58-38(74-22(5)84)47(95)60(31(13-80)110-58)119-66-39(75-23(6)85)48(96)61(33(15-82)116-66)121-71-57(105)63(56(104)68(124-71)107-16-24-7-27(111-69-54(102)50(98)44(92)29(11-78)113-69)42(90)34(109-24)18-108-67-53(101)49(97)43(91)28(10-77)112-67)122-72-64(52(100)45(93)30(12-79)114-72)123-65-20(3)40(88)59(32(14-81)115-65)120-70-55(103)51(99)46(94)35(117-70)17-106-36-8-25(86)37(73-21(4)83)62(118-36)41(89)26(87)9-76/h19-20,24-72,76-82,86-105H,7-18H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t20?,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36-,37+,38?,39?,40+,41?,42-,43+,44+,45+,46-,47+,48+,49-,50?,51-,52-,53+,54?,55?,56-,57?,58-,59+,60+,61+,62?,63-,64?,65-,66-,67?,68?,69?,70-,71+,72+/m0/s1.

What are the key properties of N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?

N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide has a molecular weight of 1814.75 g/mol, XLogP of -18.61, 34 rotatable bonds, 30 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(4R,5S)-5-hydroxy-4-[(5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide is sourced from PubChem (CID 122629257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).