(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal

C27H53NO8 — CID 143101304

IUPAC(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal
SMILESCOC[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](O[C@H]1CC(C)[C@@H](O)CO1)[C@@H](C)C=O
InChIInChI=1S/C27H53NO8/c1-17(13-28(8)21(5)25(31)27(7,33)16-34-9)11-26(6,32)12-19(3)24(20(4)14-29)36-23-10-18(2)22(30)15-35-23/h14,17-25,30-33H,10-13,15-16H2,1-9H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?,26-,27-/m1/s1
InChIKeyWHBKUSXNOOCFCB-ALOXLSPISA-N
MW519.72 g/mol
LogP1.83
Rot. Bonds16

About (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal

(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal (PubChem CID 143101304) has the molecular formula C27H53NO8 and a molecular weight of 519.72 g/mol. Its IUPAC name is (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal.

Molecular Properties

Compound Name(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal
PubChem CID143101304
Molecular FormulaC27H53NO8
Molecular Weight519.72 g/mol
Exact Mass519.38
IUPAC Name(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal
SMILESCOC[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](O[C@H]1CC(C)[C@@H](O)CO1)[C@@H](C)C=O
InChIInChI=1S/C27H53NO8/c1-17(13-28(8)21(5)25(31)27(7,33)16-34-9)11-26(6,32)12-19(3)24(20(4)14-29)36-23-10-18(2)22(30)15-35-23/h14,17-25,30-33H,10-13,15-16H2,1-9H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?,26-,27-/m1/s1
InChIKeyWHBKUSXNOOCFCB-ALOXLSPISA-N
XLogP1.83
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal?
The IUPAC name of (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal (CID 143101304) is (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal.
What is the SMILES notation for (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal?
The canonical SMILES for (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal is COC[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](O[C@H]1CC(C)[C@@H](O)CO1)[C@@H](C)C=O.
What is the InChIKey of (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal?
The InChIKey is WHBKUSXNOOCFCB-ALOXLSPISA-N. The full InChI is InChI=1S/C27H53NO8/c1-17(13-28(8)21(5)25(31)27(7,33)16-34-9)11-26(6,32)12-19(3)24(20(4)14-29)36-23-10-18(2)22(30)15-35-23/h14,17-25,30-33H,10-13,15-16H2,1-9H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?,26-,27-/m1/s1.
What are the key properties of (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal?
(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal has a molecular weight of 519.72 g/mol, XLogP of 1.83, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal is sourced from PubChem (CID 143101304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).