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

C28H42O6 — CID 70617924

IUPAC3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@@H]2[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C28H42O6/c1-6-18-21-15-17(29)7-11-26(21,4)19-8-12-27(5)20(9-13-28(27,33)14-10-22(30)31)24(19)23(18)25(32)34-16(2)3/h15-16,18-20,23-24,33H,6-14H2,1-5H3,(H,30,31)/t18-,19+,20+,23-,24-,26-,27+,28-/m1/s1
InChIKeyWOCYMBSSWADJDV-LYDLKWNLSA-N
MW474.64 g/mol
LogP4.93
Rot. Bonds6

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

3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 70617924) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID70617924
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@@H]2[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C28H42O6/c1-6-18-21-15-17(29)7-11-26(21,4)19-8-12-27(5)20(9-13-28(27,33)14-10-22(30)31)24(19)23(18)25(32)34-16(2)3/h15-16,18-20,23-24,33H,6-14H2,1-5H3,(H,30,31)/t18-,19+,20+,23-,24-,26-,27+,28-/m1/s1
InChIKeyWOCYMBSSWADJDV-LYDLKWNLSA-N
XLogP4.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-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-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-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 70617841
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,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-[(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
potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777
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
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88825647
(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
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 70617924) is 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-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-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is CC[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@@H]2[C@@H]1C(=O)OC(C)C.
What is the InChIKey of 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is WOCYMBSSWADJDV-LYDLKWNLSA-N. The full InChI is InChI=1S/C28H42O6/c1-6-18-21-15-17(29)7-11-26(21,4)19-8-12-27(5)20(9-13-28(27,33)14-10-22(30)31)24(19)23(18)25(32)34-16(2)3/h15-16,18-20,23-24,33H,6-14H2,1-5H3,(H,30,31)/t18-,19+,20+,23-,24-,26-,27+,28-/m1/s1.
What are the key properties of 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 474.64 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 70617924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).