[(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide

C33H46IO12V — CID 161394760

About [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide

[(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide (PubChem CID 161394760) has the molecular formula C33H46IO12V and a molecular weight of 812.57 g/mol. Its IUPAC name is [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide.

Molecular Properties

• Compound Name: [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide
• PubChem CID: 161394760
• Molecular Formula: C33H46IO12V
• Molecular Weight: 812.57 g/mol
• Exact Mass: 812.15
• IUPAC Name: [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide
• SMILES: CC(=O)O/C=C/C(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21.COC(OO)C(=O)C(C)C.I.O=[V]O
• InChI: InChI=1S/C27H32O6.C6H12O4.HI.H2O.O.V/c1-16(28)32-13-8-22(30)19-15-17-14-18(29)4-9-25(17,2)20-5-10-26(3)21(24(19)20)6-11-27(26)12-7-23(31)33-27;1-4(2)5(7)6(9-3)10-8;;;;/h5,8,13-14,19,21,24H,4,6-7,9-12,15H2,1-3H3;4,6,8H,1-3H3;1H;1H2;;/q;;;;;+1/p-1/b13-8+;;;;;/t19-,21-,24+,25-,26-,27+;;;;;/m0...../s1
• InChIKey: AXPRIMXXRBPEAV-JAXRFFBBSA-M
• XLogP: 5.00
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide?

The IUPAC name of [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide (CID 161394760) is [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide.

What is the SMILES notation for [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide?

The canonical SMILES for [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide is CC(=O)O/C=C/C(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21.COC(OO)C(=O)C(C)C.I.O=[V]O.

What is the InChIKey of [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide?

The InChIKey is AXPRIMXXRBPEAV-JAXRFFBBSA-M. The full InChI is InChI=1S/C27H32O6.C6H12O4.HI.H2O.O.V/c1-16(28)32-13-8-22(30)19-15-17-14-18(29)4-9-25(17,2)20-5-10-26(3)21(24(19)20)6-11-27(26)12-7-23(31)33-27;1-4(2)5(7)6(9-3)10-8;;;;/h5,8,13-14,19,21,24H,4,6-7,9-12,15H2,1-3H3;4,6,8H,1-3H3;1H;1H2;;/q;;;;;+1/p-1/b13-8+;;;;;/t19-,21-,24+,25-,26-,27+;;;;;/m0...../s1.

What are the key properties of [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide?

[(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide has a molecular weight of 812.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide is sourced from PubChem (CID 161394760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).