(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate

C38H68N2O10 — CID 143085303

IUPAC(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate
SMILESC=C(C)CO[C@](C)(CNC(=O)C(C)C=O)[C@H](OC1CC(N(C)C)CC(C)O1)[C@@H](C)[C@H](OC[C@H]1CC(C)CC(C)O1)C(C)C(=O)OCC(C)(C)O
InChIInChI=1S/C38H68N2O10/c1-23(2)19-47-38(11,21-39-35(42)25(4)18-41)34(50-32-17-30(40(12)13)16-27(6)49-32)28(7)33(29(8)36(43)46-22-37(9,10)44)45-20-31-15-24(3)14-26(5)48-31/h18,24-34,44H,1,14-17,19-22H2,2-13H3,(H,39,42)/t24?,25?,26?,27?,28-,29?,30?,31+,32?,33-,34+,38+/m0/s1
InChIKeyCHKKEMKZSOJEHY-HAKNOCQJSA-N
MW712.97 g/mol
LogP4.30
Rot. Bonds20

About (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate

(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate (PubChem CID 143085303) has the molecular formula C38H68N2O10 and a molecular weight of 712.97 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate
PubChem CID143085303
Molecular FormulaC38H68N2O10
Molecular Weight712.97 g/mol
Exact Mass712.49
IUPAC Name(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate
SMILESC=C(C)CO[C@](C)(CNC(=O)C(C)C=O)[C@H](OC1CC(N(C)C)CC(C)O1)[C@@H](C)[C@H](OC[C@H]1CC(C)CC(C)O1)C(C)C(=O)OCC(C)(C)O
InChIInChI=1S/C38H68N2O10/c1-23(2)19-47-38(11,21-39-35(42)25(4)18-41)34(50-32-17-30(40(12)13)16-27(6)49-32)28(7)33(29(8)36(43)46-22-37(9,10)44)45-20-31-15-24(3)14-26(5)48-31/h18,24-34,44H,1,14-17,19-22H2,2-13H3,(H,39,42)/t24?,25?,26?,27?,28-,29?,30?,31+,32?,33-,34+,38+/m0/s1
InChIKeyCHKKEMKZSOJEHY-HAKNOCQJSA-N
XLogP4.30
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate?
The IUPAC name of (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate (CID 143085303) is (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate is C=C(C)CO[C@](C)(CNC(=O)C(C)C=O)[C@H](OC1CC(N(C)C)CC(C)O1)[C@@H](C)[C@H](OC[C@H]1CC(C)CC(C)O1)C(C)C(=O)OCC(C)(C)O.
What is the InChIKey of (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate?
The InChIKey is CHKKEMKZSOJEHY-HAKNOCQJSA-N. The full InChI is InChI=1S/C38H68N2O10/c1-23(2)19-47-38(11,21-39-35(42)25(4)18-41)34(50-32-17-30(40(12)13)16-27(6)49-32)28(7)33(29(8)36(43)46-22-37(9,10)44)45-20-31-15-24(3)14-26(5)48-31/h18,24-34,44H,1,14-17,19-22H2,2-13H3,(H,39,42)/t24?,25?,26?,27?,28-,29?,30?,31+,32?,33-,34+,38+/m0/s1.
What are the key properties of (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate?
(2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate has a molecular weight of 712.97 g/mol, XLogP of 4.30, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) (3S,4S,5R,6R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[(2R)-4,6-dimethyloxan-2-yl]methoxy]-2,4,6-trimethyl-7-[(2-methyl-3-oxopropanoyl)amino]-6-(2-methylprop-2-enoxy)heptanoate is sourced from PubChem (CID 143085303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).