(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

C36H72N2O9 — CID 15954115

IUPAC(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-29(39)31(41)33(43)35(45-27)47-36-34(44)32(42)30(40)28(46-36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h27-44H,3-26H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyBVWGFCMVZSSSPH-XPMTUQOHSA-N
MW676.98 g/mol
LogP3.64
Rot. Bonds28

About (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 15954115) has the molecular formula C36H72N2O9 and a molecular weight of 676.98 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID15954115
Molecular FormulaC36H72N2O9
Molecular Weight676.98 g/mol
Exact Mass676.52
IUPAC Name(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-29(39)31(41)33(43)35(45-27)47-36-34(44)32(42)30(40)28(46-36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h27-44H,3-26H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyBVWGFCMVZSSSPH-XPMTUQOHSA-N
XLogP3.64
TPSA173.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 53.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 15954115) is (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is BVWGFCMVZSSSPH-XPMTUQOHSA-N. The full InChI is InChI=1S/C36H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-29(39)31(41)33(43)35(45-27)47-36-34(44)32(42)30(40)28(46-36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h27-44H,3-26H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 676.98 g/mol, XLogP of 3.64, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 15954115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).