(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C20H32O5 — CID 125031561

IUPAC(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C20H32O5/c1-18-7-6-15-13(14(18)2-3-16(18)17(23)24)5-9-20(25)10-12(22)4-8-19(15,20)11-21/h12-16,21-22,25H,2-11H2,1H3,(H,23,24)/t12-,13+,14+,15+,16-,18+,19-,20+/m0/s1
InChIKeyPDRJFMGTKZFELS-OCAQVOGJSA-N
MW352.47 g/mol
LogP2.18
Rot. Bonds2

About (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 125031561) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID125031561
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C20H32O5/c1-18-7-6-15-13(14(18)2-3-16(18)17(23)24)5-9-20(25)10-12(22)4-8-19(15,20)11-21/h12-16,21-22,25H,2-11H2,1H3,(H,23,24)/t12-,13+,14+,15+,16-,18+,19-,20+/m0/s1
InChIKeyPDRJFMGTKZFELS-OCAQVOGJSA-N
XLogP2.18
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45044756
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 54228090
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 125031561) is (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@H]1CC[C@H]2C(=O)O.
What is the InChIKey of (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is PDRJFMGTKZFELS-OCAQVOGJSA-N. The full InChI is InChI=1S/C20H32O5/c1-18-7-6-15-13(14(18)2-3-16(18)17(23)24)5-9-20(25)10-12(22)4-8-19(15,20)11-21/h12-16,21-22,25H,2-11H2,1H3,(H,23,24)/t12-,13+,14+,15+,16-,18+,19-,20+/m0/s1.
What are the key properties of (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 125031561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).