3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C27H36O6 — CID 21058434

IUPAC3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCc1ccc([C@@H]2CC3=CC(=O)CC[C@]3(C)[C@@H]3[C@@H]2[C@@H]2CC[C@@](O)(CCC(=O)O)[C@@]2(C)C[C@H]3O)o1
InChIInChI=1S/C27H36O6/c1-15-4-5-21(33-15)18-13-16-12-17(28)6-9-25(16,2)24-20(29)14-26(3)19(23(18)24)7-10-27(26,32)11-8-22(30)31/h4-5,12,18-20,23-24,29,32H,6-11,13-14H2,1-3H3,(H,30,31)/t18-,19-,20+,23-,24-,25-,26-,27+/m0/s1
InChIKeyXOLUVOUKVIHDCC-VFICUWBRSA-N
MW456.58 g/mol
LogP4.38
Rot. Bonds4

About 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 21058434) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID21058434
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCc1ccc([C@@H]2CC3=CC(=O)CC[C@]3(C)[C@@H]3[C@@H]2[C@@H]2CC[C@@](O)(CCC(=O)O)[C@@]2(C)C[C@H]3O)o1
InChIInChI=1S/C27H36O6/c1-15-4-5-21(33-15)18-13-16-12-17(28)6-9-25(16,2)24-20(29)14-26(3)19(23(18)24)7-10-27(26,32)11-8-22(30)31/h4-5,12,18-20,23-24,29,32H,6-11,13-14H2,1-3H3,(H,30,31)/t18-,19-,20+,23-,24-,25-,26-,27+/m0/s1
InChIKeyXOLUVOUKVIHDCC-VFICUWBRSA-N
XLogP4.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Related Compounds

3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
CID 87759375
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 163745136
3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88685751
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
3-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88695623
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 21058434) is 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is Cc1ccc([C@@H]2CC3=CC(=O)CC[C@]3(C)[C@@H]3[C@@H]2[C@@H]2CC[C@@](O)(CCC(=O)O)[C@@]2(C)C[C@H]3O)o1.
What is the InChIKey of 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is XOLUVOUKVIHDCC-VFICUWBRSA-N. The full InChI is InChI=1S/C27H36O6/c1-15-4-5-21(33-15)18-13-16-12-17(28)6-9-25(16,2)24-20(29)14-26(3)19(23(18)24)7-10-27(26,32)11-8-22(30)31/h4-5,12,18-20,23-24,29,32H,6-11,13-14H2,1-3H3,(H,30,31)/t18-,19-,20+,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 456.58 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 21058434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).