(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane

C37H62N2O7 — CID 157177839

IUPAC(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane
SMILESC.CCO.NC[C@H](O)[C@@H](O)c1cccc(/C=C/C2(O)CCCCC2)c1.NC[C@H](O)[C@@H](O)c1cccc(CCC2(O)CCCCC2)c1
InChIInChI=1S/C17H27NO3.C17H25NO3.C2H6O.CH4/c2*18-12-15(19)16(20)14-6-4-5-13(11-14)7-10-17(21)8-2-1-3-9-17;1-2-3;/h4-6,11,15-16,19-21H,1-3,7-10,12,18H2;4-7,10-11,15-16,19-21H,1-3,8-9,12,18H2;3H,2H2,1H3;1H4/b;10-7+;;/t2*15-,16-;;/m00../s1
InChIKeyAOFMLSXAQUIWIW-ZBBMHBFVSA-N
MW646.91 g/mol
LogP4.05
Rot. Bonds11

About (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane

(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane (PubChem CID 157177839) has the molecular formula C37H62N2O7 and a molecular weight of 646.91 g/mol. Its IUPAC name is (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane.

Molecular Properties

Compound Name(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane
PubChem CID157177839
Molecular FormulaC37H62N2O7
Molecular Weight646.91 g/mol
Exact Mass646.46
IUPAC Name(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane
SMILESC.CCO.NC[C@H](O)[C@@H](O)c1cccc(/C=C/C2(O)CCCCC2)c1.NC[C@H](O)[C@@H](O)c1cccc(CCC2(O)CCCCC2)c1
InChIInChI=1S/C17H27NO3.C17H25NO3.C2H6O.CH4/c2*18-12-15(19)16(20)14-6-4-5-13(11-14)7-10-17(21)8-2-1-3-9-17;1-2-3;/h4-6,11,15-16,19-21H,1-3,7-10,12,18H2;4-7,10-11,15-16,19-21H,1-3,8-9,12,18H2;3H,2H2,1H3;1H4/b;10-7+;;/t2*15-,16-;;/m00../s1
InChIKeyAOFMLSXAQUIWIW-ZBBMHBFVSA-N
XLogP4.05
TPSA193.65 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 54.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane?
The IUPAC name of (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane (CID 157177839) is (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane.
What is the SMILES notation for (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane?
The canonical SMILES for (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane is C.CCO.NC[C@H](O)[C@@H](O)c1cccc(/C=C/C2(O)CCCCC2)c1.NC[C@H](O)[C@@H](O)c1cccc(CCC2(O)CCCCC2)c1.
What is the InChIKey of (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane?
The InChIKey is AOFMLSXAQUIWIW-ZBBMHBFVSA-N. The full InChI is InChI=1S/C17H27NO3.C17H25NO3.C2H6O.CH4/c2*18-12-15(19)16(20)14-6-4-5-13(11-14)7-10-17(21)8-2-1-3-9-17;1-2-3;/h4-6,11,15-16,19-21H,1-3,7-10,12,18H2;4-7,10-11,15-16,19-21H,1-3,8-9,12,18H2;3H,2H2,1H3;1H4/b;10-7+;;/t2*15-,16-;;/m00../s1.
What are the key properties of (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane?
(1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane has a molecular weight of 646.91 g/mol, XLogP of 4.05, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-amino-1-[3-[(E)-2-(1-hydroxycyclohexyl)ethenyl]phenyl]propane-1,2-diol;(1S,2S)-3-amino-1-[3-[2-(1-hydroxycyclohexyl)ethyl]phenyl]propane-1,2-diol;ethanol;methane is sourced from PubChem (CID 157177839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).