(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol

C34H52N2O13 — CID 139581123

IUPAC(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
SMILESNCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C34H52N2O13/c35-11-13-43-15-17-45-18-16-44-14-12-36(19-25(37)29(41)31-27(39)21-46-33(48-31)23-7-3-1-4-8-23)20-26(38)30(42)32-28(40)22-47-34(49-32)24-9-5-2-6-10-24/h1-10,25-34,37-42H,11-22,35H2/t25-,26-,27+,28+,29+,30+,31+,32+,33?,34?/m0/s1
InChIKeyOUWKHBXTGADQFX-RIUNSFHSSA-N
MW696.79 g/mol
LogP-1.31
Rot. Bonds21

About (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol

(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol (PubChem CID 139581123) has the molecular formula C34H52N2O13 and a molecular weight of 696.79 g/mol. Its IUPAC name is (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
PubChem CID139581123
Molecular FormulaC34H52N2O13
Molecular Weight696.79 g/mol
Exact Mass696.35
IUPAC Name(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
SMILESNCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C34H52N2O13/c35-11-13-43-15-17-45-18-16-44-14-12-36(19-25(37)29(41)31-27(39)21-46-33(48-31)23-7-3-1-4-8-23)20-26(38)30(42)32-28(40)22-47-34(49-32)24-9-5-2-6-10-24/h1-10,25-34,37-42H,11-22,35H2/t25-,26-,27+,28+,29+,30+,31+,32+,33?,34?/m0/s1
InChIKeyOUWKHBXTGADQFX-RIUNSFHSSA-N
XLogP-1.31
TPSA215.25 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol?
The IUPAC name of (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol (CID 139581123) is (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol.
What is the SMILES notation for (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol?
The canonical SMILES for (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol is NCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O.
What is the InChIKey of (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol?
The InChIKey is OUWKHBXTGADQFX-RIUNSFHSSA-N. The full InChI is InChI=1S/C34H52N2O13/c35-11-13-43-15-17-45-18-16-44-14-12-36(19-25(37)29(41)31-27(39)21-46-33(48-31)23-7-3-1-4-8-23)20-26(38)30(42)32-28(40)22-47-34(49-32)24-9-5-2-6-10-24/h1-10,25-34,37-42H,11-22,35H2/t25-,26-,27+,28+,29+,30+,31+,32+,33?,34?/m0/s1.
What are the key properties of (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol?
(1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol has a molecular weight of 696.79 g/mol, XLogP of -1.31, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol is sourced from PubChem (CID 139581123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).