[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate

C32H49NO5S — CID 178001560

IUPAC[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
SMILESCCCSC/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)CN4CCOCC4)C[C@]34C=C[C@]21OO4
InChIInChI=1S/C32H49NO5S/c1-4-20-39-21-6-5-7-24-8-9-26-29(24,2)12-11-27-30(3)13-10-25(22-31(30)14-15-32(26,27)38-37-31)36-28(34)23-33-16-18-35-19-17-33/h5-6,14-15,24-27H,4,7-13,16-23H2,1-3H3/b6-5+/t24?,25?,26?,27?,29?,30?,31-,32+/m1/s1
InChIKeyUWGLCLHLKIFHFG-ACHMSSOWSA-N
MW559.81 g/mol
LogP5.96
Rot. Bonds9

About [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate

[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate (PubChem CID 178001560) has the molecular formula C32H49NO5S and a molecular weight of 559.81 g/mol. Its IUPAC name is [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
PubChem CID178001560
Molecular FormulaC32H49NO5S
Molecular Weight559.81 g/mol
Exact Mass559.33
IUPAC Name[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
SMILESCCCSC/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)CN4CCOCC4)C[C@]34C=C[C@]21OO4
InChIInChI=1S/C32H49NO5S/c1-4-20-39-21-6-5-7-24-8-9-26-29(24,2)12-11-27-30(3)13-10-25(22-31(30)14-15-32(26,27)38-37-31)36-28(34)23-33-16-18-35-19-17-33/h5-6,14-15,24-27H,4,7-13,16-23H2,1-3H3/b6-5+/t24?,25?,26?,27?,29?,30?,31-,32+/m1/s1
InChIKeyUWGLCLHLKIFHFG-ACHMSSOWSA-N
XLogP5.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.81
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The IUPAC name of [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate (CID 178001560) is [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate.
What is the SMILES notation for [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The canonical SMILES for [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate is CCCSC/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)CN4CCOCC4)C[C@]34C=C[C@]21OO4.
What is the InChIKey of [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The InChIKey is UWGLCLHLKIFHFG-ACHMSSOWSA-N. The full InChI is InChI=1S/C32H49NO5S/c1-4-20-39-21-6-5-7-24-8-9-26-29(24,2)12-11-27-30(3)13-10-25(22-31(30)14-15-32(26,27)38-37-31)36-28(34)23-33-16-18-35-19-17-33/h5-6,14-15,24-27H,4,7-13,16-23H2,1-3H3/b6-5+/t24?,25?,26?,27?,29?,30?,31-,32+/m1/s1.
What are the key properties of [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
[(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate has a molecular weight of 559.81 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15S)-6,10-dimethyl-5-[(E)-4-propylsulfanylbut-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 178001560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).