2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate

C24H28O8 — CID 10094991

IUPAC2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2=C(C(=O)C(O)=C3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C24H28O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)21(14)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,30H,7-10H2,1-6H3/t11?,24-/m1/s1
InChIKeyUUVKKHSAZOSIOH-RQEJEBGASA-N
MW444.48 g/mol
LogP3.06
Rot. Bonds4

About 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate

2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate (PubChem CID 10094991) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate.

Molecular Properties

Compound Name2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate
PubChem CID10094991
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2=C(C(=O)C(O)=C3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C24H28O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)21(14)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,30H,7-10H2,1-6H3/t11?,24-/m1/s1
InChIKeyUUVKKHSAZOSIOH-RQEJEBGASA-N
XLogP3.06
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate?
The IUPAC name of 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate (CID 10094991) is 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate.
What is the SMILES notation for 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate?
The canonical SMILES for 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate is CC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2=C(C(=O)C(O)=C3C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate?
The InChIKey is UUVKKHSAZOSIOH-RQEJEBGASA-N. The full InChI is InChI=1S/C24H28O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)21(14)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,30H,7-10H2,1-6H3/t11?,24-/m1/s1.
What are the key properties of 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate?
2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate has a molecular weight of 444.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate is sourced from PubChem (CID 10094991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).