(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C26H34O5 — CID 163032189

IUPAC(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=C[C@H](O)OC4=O)[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H34O5/c1-23(2)18-13-20(28)26(5)16-7-6-15(14-12-21(29)31-22(14)30)24(16,3)10-8-17(26)25(18,4)11-9-19(23)27/h7,9,11-12,15,17-18,20-21,28-29H,6,8,10,13H2,1-5H3/t15-,17+,18-,20+,21+,24-,25+,26-/m0/s1
InChIKeyHOIHDSJBUGIIQK-JHOKNJCUSA-N
MW426.55 g/mol
LogP3.71
Rot. Bonds1

About (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163032189) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID163032189
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=C[C@H](O)OC4=O)[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H34O5/c1-23(2)18-13-20(28)26(5)16-7-6-15(14-12-21(29)31-22(14)30)24(16,3)10-8-17(26)25(18,4)11-9-19(23)27/h7,9,11-12,15,17-18,20-21,28-29H,6,8,10,13H2,1-5H3/t15-,17+,18-,20+,21+,24-,25+,26-/m0/s1
InChIKeyHOIHDSJBUGIIQK-JHOKNJCUSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Related Compounds

17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163042348
7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162886329
[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
CID 10840125
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
[(1S,2R,4S,7R,8S,12R,19R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162911111
[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880
(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
CID 52952113
[(5S,7R,8R,9R,10R,13R,17R)-17-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162904585
(5R,8R,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 10916190
(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 71421379

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163032189) is (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=C[C@H](O)OC4=O)[C@]3(C)[C@H](O)C[C@@H]12.
What is the InChIKey of (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is HOIHDSJBUGIIQK-JHOKNJCUSA-N. The full InChI is InChI=1S/C26H34O5/c1-23(2)18-13-20(28)26(5)16-7-6-15(14-12-21(29)31-22(14)30)24(16,3)10-8-17(26)25(18,4)11-9-19(23)27/h7,9,11-12,15,17-18,20-21,28-29H,6,8,10,13H2,1-5H3/t15-,17+,18-,20+,21+,24-,25+,26-/m0/s1.
What are the key properties of (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 426.55 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163032189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).