methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate

C26H36O3 — CID 89115058

IUPACmethyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate
SMILESC=CC1CC2=CC(=O)CCC2C2CCC(CC)(C/C=C\C(=O)OC)C(C3CC3)C12
InChIInChI=1S/C26H36O3/c1-4-17-15-19-16-20(27)10-11-21(19)22-12-14-26(5-2,13-6-7-23(28)29-3)25(24(17)22)18-8-9-18/h4,6-7,16-18,21-22,24-25H,1,5,8-15H2,2-3H3/b7-6-
InChIKeyRVBOCAFDBFEAIG-SREVYHEPSA-N
MW396.57 g/mol
LogP5.67
Rot. Bonds6

About methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate

methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate (PubChem CID 89115058) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate
PubChem CID89115058
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Namemethyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate
SMILESC=CC1CC2=CC(=O)CCC2C2CCC(CC)(C/C=C\C(=O)OC)C(C3CC3)C12
InChIInChI=1S/C26H36O3/c1-4-17-15-19-16-20(27)10-11-21(19)22-12-14-26(5-2,13-6-7-23(28)29-3)25(24(17)22)18-8-9-18/h4,6-7,16-18,21-22,24-25H,1,5,8-15H2,2-3H3/b7-6-
InChIKeyRVBOCAFDBFEAIG-SREVYHEPSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate (CID 89115058) is methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate is C=CC1CC2=CC(=O)CCC2C2CCC(CC)(C/C=C\C(=O)OC)C(C3CC3)C12.
What is the InChIKey of methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate?
The InChIKey is RVBOCAFDBFEAIG-SREVYHEPSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-17-15-19-16-20(27)10-11-21(19)22-12-14-26(5-2,13-6-7-23(28)29-3)25(24(17)22)18-8-9-18/h4,6-7,16-18,21-22,24-25H,1,5,8-15H2,2-3H3/b7-6-.
What are the key properties of methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate?
methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate is sourced from PubChem (CID 89115058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).