(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride

C17H32ClNO2 — CID 71488225

IUPAC(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
SMILESCO[C@H]1/C=C/CCCC[C@@H](N)CC/C(C)=C\[C@@H](C)[C@@H]1O.Cl
InChIInChI=1S/C17H31NO2.ClH/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13;/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3;1H/b9-7+,13-12-;/t14-,15-,16+,17+;/m1./s1
InChIKeyKWBRLQGOZDILHA-WDZICNSLSA-N
MW317.90 g/mol
LogP3.60
Rot. Bonds1

About (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride

(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride (PubChem CID 71488225) has the molecular formula C17H32ClNO2 and a molecular weight of 317.90 g/mol. Its IUPAC name is (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
PubChem CID71488225
Molecular FormulaC17H32ClNO2
Molecular Weight317.90 g/mol
Exact Mass317.21
IUPAC Name(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
SMILESCO[C@H]1/C=C/CCCC[C@@H](N)CC/C(C)=C\[C@@H](C)[C@@H]1O.Cl
InChIInChI=1S/C17H31NO2.ClH/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13;/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3;1H/b9-7+,13-12-;/t14-,15-,16+,17+;/m1./s1
InChIKeyKWBRLQGOZDILHA-WDZICNSLSA-N
XLogP3.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 67992687
(1S,2R,14S)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 90960130
(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
CID 45100507
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675
(2R,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 91391151
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 90960920
(4Z,9E)-8-methoxy-4-methylcyclotetradeca-4,9-dien-1-amine
CID 144515512
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 90873235
12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044101
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 121257118
(2E,4Z,6S,7S,8S,9E)-6,7-dihydroxy-8-methoxycyclotetradeca-2,4,9-trien-1-one
CID 24859784
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride?
The IUPAC name of (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride (CID 71488225) is (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride.
What is the SMILES notation for (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride?
The canonical SMILES for (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride is CO[C@H]1/C=C/CCCC[C@@H](N)CC/C(C)=C\[C@@H](C)[C@@H]1O.Cl.
What is the InChIKey of (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride?
The InChIKey is KWBRLQGOZDILHA-WDZICNSLSA-N. The full InChI is InChI=1S/C17H31NO2.ClH/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13;/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3;1H/b9-7+,13-12-;/t14-,15-,16+,17+;/m1./s1.
What are the key properties of (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride?
(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride has a molecular weight of 317.90 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride is sourced from PubChem (CID 71488225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).