2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

C28H36O6 — CID 75244688

IUPAC2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)OC(C(C)=C2C(O)CC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1
InChIInChI=1S/C28H36O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20-23,29-31H,5,9-13H2,1-4H3
InChIKeyGPNLSEVBFOXDFF-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.18
Rot. Bonds2

About 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 75244688) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID75244688
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)OC(C(C)=C2C(O)CC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1
InChIInChI=1S/C28H36O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20-23,29-31H,5,9-13H2,1-4H3
InChIKeyGPNLSEVBFOXDFF-UHFFFAOYSA-N
XLogP3.18
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2R)-2-[(1R)-1-[(4S,8S,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 102049520
(2R)-2-[(1R)-1-[(4S,8R,9S,10R,13R,14R,17S)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 15411316
2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 170229124
(6R,9R,13R,17S)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-17-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 11754279
(2R)-2-[(1R)-1-hydroxy-1-[(4S,8S,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 169180515
2-[(1R)-1-[(4S,10R,13R,14R)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10298901
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
[(4S,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 164621704
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 72999858

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 75244688) is 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)OC(C(C)=C2C(O)CC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1.
What is the InChIKey of 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is GPNLSEVBFOXDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20-23,29-31H,5,9-13H2,1-4H3.
What are the key properties of 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 468.59 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 75244688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).