(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

C28H38O5 — CID 169180515

IUPAC(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O5/c1-15-14-24(33-25(31)16(15)2)28(5,32)22-10-8-18-17-6-7-20-21(29)9-11-23(30)27(20,4)19(17)12-13-26(18,22)3/h7,9,11,17-19,21-22,24,29,32H,6,8,10,12-14H2,1-5H3/t17-,18-,19-,21-,22-,24+,26-,27+,28+/m0/s1
InChIKeyOYFZNKYRLJYLLZ-LESOPCBSSA-N
MW454.61 g/mol
LogP4.28
Rot. Bonds2

About (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

(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 (PubChem CID 169180515) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169180515
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O5/c1-15-14-24(33-25(31)16(15)2)28(5,32)22-10-8-18-17-6-7-20-21(29)9-11-23(30)27(20,4)19(17)12-13-26(18,22)3/h7,9,11,17-19,21-22,24,29,32H,6,8,10,12-14H2,1-5H3/t17-,18-,19-,21-,22-,24+,26-,27+,28+/m0/s1
InChIKeyOYFZNKYRLJYLLZ-LESOPCBSSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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-[(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
(2R)-2-[(1R)-1-[(4S,7R,8S,9S,10R,13R,14S,17S)-4,7-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 155552847
(1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 171124728
(2S)-2-[(1R)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17S)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162887736
[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725474
(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-[(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
(1R,2R,7S,9R,11S,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
CID 162882388
[(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
[(1S,2R,6R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 164618016

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (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?
The InChIKey is OYFZNKYRLJYLLZ-LESOPCBSSA-N. The full InChI is InChI=1S/C28H38O5/c1-15-14-24(33-25(31)16(15)2)28(5,32)22-10-8-18-17-6-7-20-21(29)9-11-23(30)27(20,4)19(17)12-13-26(18,22)3/h7,9,11,17-19,21-22,24,29,32H,6,8,10,12-14H2,1-5H3/t17-,18-,19-,21-,22-,24+,26-,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.61 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169180515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).