(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one

C29H42O8 — CID 102469052

IUPAC(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one
SMILESCO[C@H]1CC(=O)[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@]3(O)CC[C@]2(O)[C@@H]2C[C@@]3(C)C(=O)O[C@@H]2C[C@@]3(C)O)[C@H]1O
InChIInChI=1S/C29H42O8/c1-24-13-18(20(37-23(24)32)14-26(24,3)33)29(35)11-10-28(34)16-6-7-17-22(31)19(36-5)12-21(30)27(17,4)15(16)8-9-25(28,29)2/h7,15-16,18-20,22,31,33-35H,6,8-14H2,1-5H3/t15-,16+,18+,19-,20+,22+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyMUFWRFPYEMKLRS-PSIURNHNSA-N
MW518.65 g/mol
LogP2.05
Rot. Bonds2

About (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one

(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one (PubChem CID 102469052) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one
PubChem CID102469052
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one
SMILESCO[C@H]1CC(=O)[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@]3(O)CC[C@]2(O)[C@@H]2C[C@@]3(C)C(=O)O[C@@H]2C[C@@]3(C)O)[C@H]1O
InChIInChI=1S/C29H42O8/c1-24-13-18(20(37-23(24)32)14-26(24,3)33)29(35)11-10-28(34)16-6-7-17-22(31)19(36-5)12-21(30)27(17,4)15(16)8-9-25(28,29)2/h7,15-16,18-20,22,31,33-35H,6,8-14H2,1-5H3/t15-,16+,18+,19-,20+,22+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyMUFWRFPYEMKLRS-PSIURNHNSA-N
XLogP2.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one
CID 155563375
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
(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
[(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
[(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
(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10560019
2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 14860927
(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 67640517
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
[17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 163034962
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one
CID 73208739
[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 91416903

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The IUPAC name of (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one (CID 102469052) is (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one is CO[C@H]1CC(=O)[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@]3(O)CC[C@]2(O)[C@@H]2C[C@@]3(C)C(=O)O[C@@H]2C[C@@]3(C)O)[C@H]1O.
What is the InChIKey of (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The InChIKey is MUFWRFPYEMKLRS-PSIURNHNSA-N. The full InChI is InChI=1S/C29H42O8/c1-24-13-18(20(37-23(24)32)14-26(24,3)33)29(35)11-10-28(34)16-6-7-17-22(31)19(36-5)12-21(30)27(17,4)15(16)8-9-25(28,29)2/h7,15-16,18-20,22,31,33-35H,6,8-14H2,1-5H3/t15-,16+,18+,19-,20+,22+,24-,25-,26+,27+,28+,29-/m0/s1.
What are the key properties of (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one?
(1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one has a molecular weight of 518.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,7R)-5-hydroxy-4,5-dimethyl-7-[(3S,4R,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 102469052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).