(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C61H118O17 — CID 129192324

About (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 129192324) has the molecular formula C61H118O17 and a molecular weight of 1123.60 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 129192324
• Molecular Formula: C61H118O17
• Molecular Weight: 1123.60 g/mol
• Exact Mass: 1122.84
• IUPAC Name: (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C61H118O17/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-71-35-47(72-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4)36-73-60-57(70)54(67)58(48(34-62)76-60)78-61-56(69)53(66)51(64)49(77-61)37-74-59-55(68)52(65)50(63)46(11)75-59/h38-70H,12-37H2,1-11H3/t40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51-,52-,53-,54+,55?,56?,57?,58+,59+,60+,61-/m0/s1
• InChIKey: RNYGGRDMJGPCTN-RDYWQLPOSA-N
• XLogP: 7.81
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.60
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 129192324) is (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is RNYGGRDMJGPCTN-RDYWQLPOSA-N. The full InChI is InChI=1S/C61H118O17/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-71-35-47(72-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4)36-73-60-57(70)54(67)58(48(34-62)76-60)78-61-56(69)53(66)51(64)49(77-61)37-74-59-55(68)52(65)50(63)46(11)75-59/h38-70H,12-37H2,1-11H3/t40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51-,52-,53-,54+,55?,56?,57?,58+,59+,60+,61-/m0/s1.

What are the key properties of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 1123.60 g/mol, XLogP of 7.81, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 129192324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).