3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

C23H32O4 — CID 162978579

IUPAC3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34C)C1=CCC2C1=CC(=O)OC1
InChIInChI=1S/C23H32O4/c1-21-8-7-19-16(6-10-23(26)12-15(24)5-9-22(19,23)2)18(21)4-3-17(21)14-11-20(25)27-13-14/h4,11,15-17,19,24,26H,3,5-10,12-13H2,1-2H3
InChIKeyVMPVNEMZRALGCT-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.52
Rot. Bonds1

About 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one (PubChem CID 162978579) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
PubChem CID162978579
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34C)C1=CCC2C1=CC(=O)OC1
InChIInChI=1S/C23H32O4/c1-21-8-7-19-16(6-10-23(26)12-15(24)5-9-22(19,23)2)18(21)4-3-17(21)14-11-20(25)27-13-14/h4,11,15-17,19,24,26H,3,5-10,12-13H2,1-2H3
InChIKeyVMPVNEMZRALGCT-UHFFFAOYSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 146262656
(3S,5R,8S,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 11874786
(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 7076123
3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbonitrile
CID 4310057
3-[(3S,8S,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162855953
(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide
CID 90010307
2-amino-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbutanamide
CID 118872802
(3S,5R,8S,9S,10S,13R,17R)-3,5-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 11920968

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one?
The IUPAC name of 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one (CID 162978579) is 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one.
What is the SMILES notation for 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one?
The canonical SMILES for 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one is CC12CCC3C(CCC4(O)CC(O)CCC34C)C1=CCC2C1=CC(=O)OC1.
What is the InChIKey of 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one?
The InChIKey is VMPVNEMZRALGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-21-8-7-19-16(6-10-23(26)12-15(24)5-9-22(19,23)2)18(21)4-3-17(21)14-11-20(25)27-13-14/h4,11,15-17,19,24,26H,3,5-10,12-13H2,1-2H3.
What are the key properties of 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one?
3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one has a molecular weight of 372.51 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one is sourced from PubChem (CID 162978579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).