(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane

C38H76N2O8 — CID 142823471

IUPAC(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane
SMILESCCC(OC)[C@@](C)(O)CC(C)CNC(C)CC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C=O.CO[C@]1(C)CCOC(C)C1
InChIInChI=1S/C30H60N2O6.C8H16O2/c1-12-26(36-11)30(8,35)16-19(2)17-31-22(5)13-20(3)29(24(7)28(34)21(4)18-33)38-27-15-25(32(9)10)14-23(6)37-27;1-7-6-8(2,9-3)4-5-10-7/h18-29,31,34-35H,12-17H2,1-11H3;7H,4-6H2,1-3H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30-;7?,8-/m01/s1
InChIKeyNHYNGIVKRYNGBJ-OZDPZIQHSA-N
MW689.03 g/mol
LogP5.46
Rot. Bonds19

About (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane

(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane (PubChem CID 142823471) has the molecular formula C38H76N2O8 and a molecular weight of 689.03 g/mol. Its IUPAC name is (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane.

Molecular Properties

Compound Name(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane
PubChem CID142823471
Molecular FormulaC38H76N2O8
Molecular Weight689.03 g/mol
Exact Mass688.56
IUPAC Name(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane
SMILESCCC(OC)[C@@](C)(O)CC(C)CNC(C)CC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C=O.CO[C@]1(C)CCOC(C)C1
InChIInChI=1S/C30H60N2O6.C8H16O2/c1-12-26(36-11)30(8,35)16-19(2)17-31-22(5)13-20(3)29(24(7)28(34)21(4)18-33)38-27-15-25(32(9)10)14-23(6)37-27;1-7-6-8(2,9-3)4-5-10-7/h18-29,31,34-35H,12-17H2,1-11H3;7H,4-6H2,1-3H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30-;7?,8-/m01/s1
InChIKeyNHYNGIVKRYNGBJ-OZDPZIQHSA-N
XLogP5.46
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.03
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
CID 142182634
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
CID 123522083
[(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765804
(3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
CID 143226755
[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765822
(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
CID 91122770
(5R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]amino]-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2-methylnonanal
CID 142182643
(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
CID 140700062
[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol
CID 143103842
(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
CID 175177047
(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
CID 142966701
[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
CID 145279210

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane?
The IUPAC name of (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane (CID 142823471) is (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane.
What is the SMILES notation for (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane?
The canonical SMILES for (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane is CCC(OC)[C@@](C)(O)CC(C)CNC(C)CC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C=O.CO[C@]1(C)CCOC(C)C1.
What is the InChIKey of (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane?
The InChIKey is NHYNGIVKRYNGBJ-OZDPZIQHSA-N. The full InChI is InChI=1S/C30H60N2O6.C8H16O2/c1-12-26(36-11)30(8,35)16-19(2)17-31-22(5)13-20(3)29(24(7)28(34)21(4)18-33)38-27-15-25(32(9)10)14-23(6)37-27;1-7-6-8(2,9-3)4-5-10-7/h18-29,31,34-35H,12-17H2,1-11H3;7H,4-6H2,1-3H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30-;7?,8-/m01/s1.
What are the key properties of (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane?
(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane has a molecular weight of 689.03 g/mol, XLogP of 5.46, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane is sourced from PubChem (CID 142823471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).