methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate

C26H52N2O7 — CID 142182634

IUPACmethyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
SMILESCOC(=O)C(C)C[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)C(O)C[C@@H](C)CNC(C)C(O)C(C)O
InChIInChI=1S/C26H52N2O7/c1-15(14-27-19(5)24(31)20(6)29)10-22(30)25(16(2)11-17(3)26(32)33-9)35-23-13-21(28(7)8)12-18(4)34-23/h15-25,27,29-31H,10-14H2,1-9H3/t15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,25-/m1/s1
InChIKeyPAZOFKUERUSXJY-IVVAJRSOSA-N
MW504.71 g/mol
LogP1.77
Rot. Bonds15

About methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate

methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate (PubChem CID 142182634) has the molecular formula C26H52N2O7 and a molecular weight of 504.71 g/mol. Its IUPAC name is methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate.

Molecular Properties

Compound Namemethyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
PubChem CID142182634
Molecular FormulaC26H52N2O7
Molecular Weight504.71 g/mol
Exact Mass504.38
IUPAC Namemethyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
SMILESCOC(=O)C(C)C[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)C(O)C[C@@H](C)CNC(C)C(O)C(C)O
InChIInChI=1S/C26H52N2O7/c1-15(14-27-19(5)24(31)20(6)29)10-22(30)25(16(2)11-17(3)26(32)33-9)35-23-13-21(28(7)8)12-18(4)34-23/h15-25,27,29-31H,10-14H2,1-9H3/t15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,25-/m1/s1
InChIKeyPAZOFKUERUSXJY-IVVAJRSOSA-N
XLogP1.77
TPSA120.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate?
The IUPAC name of 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) is methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate.
What is the SMILES notation for methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate?
The canonical SMILES for methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate is COC(=O)C(C)C[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)C(O)C[C@@H](C)CNC(C)C(O)C(C)O.
What is the InChIKey of methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate?
The InChIKey is PAZOFKUERUSXJY-IVVAJRSOSA-N. The full InChI is InChI=1S/C26H52N2O7/c1-15(14-27-19(5)24(31)20(6)29)10-22(30)25(16(2)11-17(3)26(32)33-9)35-23-13-21(28(7)8)12-18(4)34-23/h15-25,27,29-31H,10-14H2,1-9H3/t15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,25-/m1/s1.
What are the key properties of methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate?
methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate has a molecular weight of 504.71 g/mol, XLogP of 1.77, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate is sourced from PubChem (CID 142182634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).