(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

C25H50N2O7 — CID 142182643

IUPAC(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
SMILESCOC[C@@](C)(O)C(O)C(C)NCCCC(O)[C@@H](CCC(C)C=O)OC1CC(N(C)C)CC(C)O1
InChIInChI=1S/C25H50N2O7/c1-17(15-28)10-11-22(34-23-14-20(27(5)6)13-18(2)33-23)21(29)9-8-12-26-19(3)24(30)25(4,31)16-32-7/h15,17-24,26,29-31H,8-14,16H2,1-7H3/t17?,18?,19?,20?,21?,22-,23?,24?,25-/m1/s1
InChIKeyWCHGUJRIUHMPRN-BIMNEMJBSA-N
MW490.68 g/mol
LogP1.32
Rot. Bonds17

About (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

(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 (PubChem CID 142182643) has the molecular formula C25H50N2O7 and a molecular weight of 490.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142182643
Molecular FormulaC25H50N2O7
Molecular Weight490.68 g/mol
Exact Mass490.36
IUPAC Name(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
SMILESCOC[C@@](C)(O)C(O)C(C)NCCCC(O)[C@@H](CCC(C)C=O)OC1CC(N(C)C)CC(C)O1
InChIInChI=1S/C25H50N2O7/c1-17(15-28)10-11-22(34-23-14-20(27(5)6)13-18(2)33-23)21(29)9-8-12-26-19(3)24(30)25(4,31)16-32-7/h15,17-24,26,29-31H,8-14,16H2,1-7H3/t17?,18?,19?,20?,21?,22-,23?,24?,25-/m1/s1
InChIKeyWCHGUJRIUHMPRN-BIMNEMJBSA-N
XLogP1.32
TPSA120.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@](C)(O)C(O)C(C)NCCCC(O)[C@@H](CCC(C)C=O)OC1CC(N(C)C)CC(C)O1.
What is the InChIKey of (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?
The InChIKey is WCHGUJRIUHMPRN-BIMNEMJBSA-N. The full InChI is InChI=1S/C25H50N2O7/c1-17(15-28)10-11-22(34-23-14-20(27(5)6)13-18(2)33-23)21(29)9-8-12-26-19(3)24(30)25(4,31)16-32-7/h15,17-24,26,29-31H,8-14,16H2,1-7H3/t17?,18?,19?,20?,21?,22-,23?,24?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.68 g/mol, XLogP of 1.32, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142182643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).