[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate

C23H36O7 — CID 164791033

IUPAC[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)C2(O)[C@](C)(C1)[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)CCC(O)[C@]21C
InChIInChI=1S/C23H36O7/c1-8-19(5)11-15(26)22(28)20(6,12-19)17(30-13(2)24)16(27)23(29)18(3,4)10-9-14(25)21(22,23)7/h8,14,16-17,25,27-29H,1,9-12H2,2-7H3/t14?,16-,17+,19+,20-,21-,22?,23-/m1/s1
InChIKeyFRHJOYNRHMGSDY-WLONHCHXSA-N
MW424.53 g/mol
LogP1.50
Rot. Bonds2

About [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate

[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate (PubChem CID 164791033) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate
PubChem CID164791033
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)C2(O)[C@](C)(C1)[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)CCC(O)[C@]21C
InChIInChI=1S/C23H36O7/c1-8-19(5)11-15(26)22(28)20(6,12-19)17(30-13(2)24)16(27)23(29)18(3,4)10-9-14(25)21(22,23)7/h8,14,16-17,25,27-29H,1,9-12H2,2-7H3/t14?,16-,17+,19+,20-,21-,22?,23-/m1/s1
InChIKeyFRHJOYNRHMGSDY-WLONHCHXSA-N
XLogP1.50
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate?
The IUPAC name of [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate (CID 164791033) is [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate.
What is the SMILES notation for [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate?
The canonical SMILES for [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate is C=C[C@@]1(C)CC(=O)C2(O)[C@](C)(C1)[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)CCC(O)[C@]21C.
What is the InChIKey of [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate?
The InChIKey is FRHJOYNRHMGSDY-WLONHCHXSA-N. The full InChI is InChI=1S/C23H36O7/c1-8-19(5)11-15(26)22(28)20(6,12-19)17(30-13(2)24)16(27)23(29)18(3,4)10-9-14(25)21(22,23)7/h8,14,16-17,25,27-29H,1,9-12H2,2-7H3/t14?,16-,17+,19+,20-,21-,22?,23-/m1/s1.
What are the key properties of [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate?
[(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate has a molecular weight of 424.53 g/mol, XLogP of 1.50, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,8aR,9R,10R,10aR)-7-ethenyl-4,4b,10,10a-tetrahydroxy-1,1,4a,7,8a-pentamethyl-5-oxo-3,4,6,8,9,10-hexahydro-2H-phenanthren-9-yl] acetate is sourced from PubChem (CID 164791033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).