(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol

C43H75NS — CID 89392156

IUPAC(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol
SMILESCCCC/C(S)=C(\C)[C@H](C)CCC(C)/C(=C/C/C=C(/C)[C@H]1C=C(C)[C@](C)([C@H]2C=CCCC2)NC1)C(C)C(C)C(CC)CCCC
InChIInChI=1S/C43H75NS/c1-12-15-22-38(14-3)36(9)37(10)41(33(6)28-27-31(4)35(8)42(45)26-16-13-2)25-20-21-32(5)39-29-34(7)43(11,44-30-39)40-23-18-17-19-24-40/h18,21,23,25,29,31,33,36-40,44-45H,12-17,19-20,22,24,26-28,30H2,1-11H3/b32-21-,41-25-,42-35-/t31-,33?,36?,37?,38?,39+,40+,43-/m1/s1
InChIKeyQNZIFWUNLXVJMT-FWNNSPOASA-N
MW638.15 g/mol
LogP13.46
Rot. Bonds19

About (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol

(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol (PubChem CID 89392156) has the molecular formula C43H75NS and a molecular weight of 638.15 g/mol. Its IUPAC name is (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol.

Molecular Properties

Compound Name(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol
PubChem CID89392156
Molecular FormulaC43H75NS
Molecular Weight638.15 g/mol
Exact Mass637.56
IUPAC Name(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol
SMILESCCCC/C(S)=C(\C)[C@H](C)CCC(C)/C(=C/C/C=C(/C)[C@H]1C=C(C)[C@](C)([C@H]2C=CCCC2)NC1)C(C)C(C)C(CC)CCCC
InChIInChI=1S/C43H75NS/c1-12-15-22-38(14-3)36(9)37(10)41(33(6)28-27-31(4)35(8)42(45)26-16-13-2)25-20-21-32(5)39-29-34(7)43(11,44-30-39)40-23-18-17-19-24-40/h18,21,23,25,29,31,33,36-40,44-45H,12-17,19-20,22,24,26-28,30H2,1-11H3/b32-21-,41-25-,42-35-/t31-,33?,36?,37?,38?,39+,40+,43-/m1/s1
InChIKeyQNZIFWUNLXVJMT-FWNNSPOASA-N
XLogP13.46
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.15
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol?
The IUPAC name of (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol (CID 89392156) is (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol.
What is the SMILES notation for (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol?
The canonical SMILES for (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol is CCCC/C(S)=C(\C)[C@H](C)CCC(C)/C(=C/C/C=C(/C)[C@H]1C=C(C)[C@](C)([C@H]2C=CCCC2)NC1)C(C)C(C)C(CC)CCCC.
What is the InChIKey of (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol?
The InChIKey is QNZIFWUNLXVJMT-FWNNSPOASA-N. The full InChI is InChI=1S/C43H75NS/c1-12-15-22-38(14-3)36(9)37(10)41(33(6)28-27-31(4)35(8)42(45)26-16-13-2)25-20-21-32(5)39-29-34(7)43(11,44-30-39)40-23-18-17-19-24-40/h18,21,23,25,29,31,33,36-40,44-45H,12-17,19-20,22,24,26-28,30H2,1-11H3/b32-21-,41-25-,42-35-/t31-,33?,36?,37?,38?,39+,40+,43-/m1/s1.
What are the key properties of (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol?
(Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol has a molecular weight of 638.15 g/mol, XLogP of 13.46, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7R,11Z)-11-[(Z)-4-[(3R,6S)-6-[(1R)-cyclohex-2-en-1-yl]-5,6-dimethyl-2,3-dihydro-1H-pyridin-3-yl]pent-3-enylidene]-14-ethyl-6,7,10,12,13-pentamethyloctadec-5-ene-5-thiol is sourced from PubChem (CID 89392156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).