2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol

C35H53NO9 — CID 143613329

IUPAC2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNCC(O)c3ccccc3)C(O)C(O)C1O)C(O)C2C
InChIInChI=1S/C35H53NO9/c1-19(17-37)23-12-13-35(3)14-25-22(18-43-4)10-11-24(25)20(2)29(39)33(28(23)35)45-34-32(42)31(41)30(40)27(44-34)16-36-15-26(38)21-8-6-5-7-9-21/h5-9,14,19-20,22,24,26-27,29-34,36-42H,10-13,15-18H2,1-4H3/b25-14-/t19?,20?,22-,24+,26?,27?,29?,30?,31?,32?,33-,34?,35?/m1/s1
InChIKeyRFIQDAYSHYGIRT-VLVRHPGTSA-N
MW631.81 g/mol
LogP1.84
Rot. Bonds11

About 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol

2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol (PubChem CID 143613329) has the molecular formula C35H53NO9 and a molecular weight of 631.81 g/mol. Its IUPAC name is 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
PubChem CID143613329
Molecular FormulaC35H53NO9
Molecular Weight631.81 g/mol
Exact Mass631.37
IUPAC Name2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNCC(O)c3ccccc3)C(O)C(O)C1O)C(O)C2C
InChIInChI=1S/C35H53NO9/c1-19(17-37)23-12-13-35(3)14-25-22(18-43-4)10-11-24(25)20(2)29(39)33(28(23)35)45-34-32(42)31(41)30(40)27(44-34)16-36-15-26(38)21-8-6-5-7-9-21/h5-9,14,19-20,22,24,26-27,29-34,36-42H,10-13,15-18H2,1-4H3/b25-14-/t19?,20?,22-,24+,26?,27?,29?,30?,31?,32?,33-,34?,35?/m1/s1
InChIKeyRFIQDAYSHYGIRT-VLVRHPGTSA-N
XLogP1.84
TPSA161.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-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 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol?
The IUPAC name of 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol (CID 143613329) is 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol is COC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNCC(O)c3ccccc3)C(O)C(O)C1O)C(O)C2C.
What is the InChIKey of 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol?
The InChIKey is RFIQDAYSHYGIRT-VLVRHPGTSA-N. The full InChI is InChI=1S/C35H53NO9/c1-19(17-37)23-12-13-35(3)14-25-22(18-43-4)10-11-24(25)20(2)29(39)33(28(23)35)45-34-32(42)31(41)30(40)27(44-34)16-36-15-26(38)21-8-6-5-7-9-21/h5-9,14,19-20,22,24,26-27,29-34,36-42H,10-13,15-18H2,1-4H3/b25-14-/t19?,20?,22-,24+,26?,27?,29?,30?,31?,32?,33-,34?,35?/m1/s1.
What are the key properties of 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol?
2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol has a molecular weight of 631.81 g/mol, XLogP of 1.84, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 143613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).