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

C28H38O6 — CID 162860422

IUPAC(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29,32-33H,7,9-15H2,1-4H3/t19-,20-,21+,23-,25-,26+,27-,28+/m1/s1
InChIKeyDZDCMRGAFABKLR-PWRIVDCKSA-N
MW470.61 g/mol
LogP3.40
Rot. Bonds3

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

(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 162860422) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID162860422
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29,32-33H,7,9-15H2,1-4H3/t19-,20-,21+,23-,25-,26+,27-,28+/m1/s1
InChIKeyDZDCMRGAFABKLR-PWRIVDCKSA-N
XLogP3.40
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
CID 163090369
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
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-9,11,12,15,16,17-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162860543
[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490811
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
(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 15341415
(1R,2R,10R,11S,14R,15R,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 24941992
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 163047876
(1S,10R,14R,15R,16S)-16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one
CID 20704707
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-1,4-dione
CID 164617491
(2R)-2-[(1R)-1-hydroxy-1-[(9R,10R,13R,16R,17R)-16-hydroxy-10,13-dimethyl-1-oxo-4,7,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162984872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 162860422) is (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is DZDCMRGAFABKLR-PWRIVDCKSA-N. The full InChI is InChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29,32-33H,7,9-15H2,1-4H3/t19-,20-,21+,23-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 470.61 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 162860422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).