[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

C37H58N2O9 — CID 166758000

IUPAC[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
SMILESC=CCC(CO)NCC(C)CC(C)(OC)C(O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)C(C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C37H58N2O9/c1-12-16-28(22-40)38-21-23(2)20-37(8,43-11)32(25(4)30-26(5)33(41)48-36(6,7)47-30)46-35-31(29(39(9)10)19-24(3)44-35)45-34(42)27-17-14-13-15-18-27/h12-15,17-18,23-25,28-29,31-32,35,38,40H,1,16,19-22H2,2-11H3/t23?,24-,25?,28?,29+,31-,32?,35+,37?/m1/s1
InChIKeyBSLMCZLBMDDPEL-MBSXIINQSA-N
MW674.88 g/mol
LogP4.84
Rot. Bonds17

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (PubChem CID 166758000) has the molecular formula C37H58N2O9 and a molecular weight of 674.88 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
PubChem CID166758000
Molecular FormulaC37H58N2O9
Molecular Weight674.88 g/mol
Exact Mass674.41
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
SMILESC=CCC(CO)NCC(C)CC(C)(OC)C(O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)C(C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C37H58N2O9/c1-12-16-28(22-40)38-21-23(2)20-37(8,43-11)32(25(4)30-26(5)33(41)48-36(6,7)47-30)46-35-31(29(39(9)10)19-24(3)44-35)45-34(42)27-17-14-13-15-18-27/h12-15,17-18,23-25,28-29,31-32,35,38,40H,1,16,19-22H2,2-11H3/t23?,24-,25?,28?,29+,31-,32?,35+,37?/m1/s1
InChIKeyBSLMCZLBMDDPEL-MBSXIINQSA-N
XLogP4.84
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (CID 166758000) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is C=CCC(CO)NCC(C)CC(C)(OC)C(O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)C(C)C1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?
The InChIKey is BSLMCZLBMDDPEL-MBSXIINQSA-N. The full InChI is InChI=1S/C37H58N2O9/c1-12-16-28(22-40)38-21-23(2)20-37(8,43-11)32(25(4)30-26(5)33(41)48-36(6,7)47-30)46-35-31(29(39(9)10)19-24(3)44-35)45-34(42)27-17-14-13-15-18-27/h12-15,17-18,23-25,28-29,31-32,35,38,40H,1,16,19-22H2,2-11H3/t23?,24-,25?,28?,29+,31-,32?,35+,37?/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate has a molecular weight of 674.88 g/mol, XLogP of 4.84, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 166758000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).