2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C29H54N2O17 — CID 90337490

IUPAC2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCCN)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C29H54N2O17/c1-12(2)25-23(40)26(48-29-22(39)21(38)18(35)14(9-33)46-29)20(37)16(44-25)11-42-28-24(41)27(19(36)15(10-34)45-28)47-17-7-31(5-3-4-30)6-13(8-32)43-17/h12-29,32-41H,3-11,30H2,1-2H3
InChIKeyZPXXOKOUHHJCCJ-UHFFFAOYSA-N
MW702.75 g/mol
LogP-6.47
Rot. Bonds14

About 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90337490) has the molecular formula C29H54N2O17 and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90337490
Molecular FormulaC29H54N2O17
Molecular Weight702.75 g/mol
Exact Mass702.34
IUPAC Name2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCCN)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C29H54N2O17/c1-12(2)25-23(40)26(48-29-22(39)21(38)18(35)14(9-33)46-29)20(37)16(44-25)11-42-28-24(41)27(19(36)15(10-34)45-28)47-17-7-31(5-3-4-30)6-13(8-32)43-17/h12-29,32-41H,3-11,30H2,1-2H3
InChIKeyZPXXOKOUHHJCCJ-UHFFFAOYSA-N
XLogP-6.47
TPSA296.17 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.75
LogP ≤ 5-6.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90337490) is 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCCN)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZPXXOKOUHHJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O17/c1-12(2)25-23(40)26(48-29-22(39)21(38)18(35)14(9-33)46-29)20(37)16(44-25)11-42-28-24(41)27(19(36)15(10-34)45-28)47-17-7-31(5-3-4-30)6-13(8-32)43-17/h12-29,32-41H,3-11,30H2,1-2H3.
What are the key properties of 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 702.75 g/mol, XLogP of -6.47, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-(3-aminopropyl)-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90337490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).