2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

C20H26O3 — CID 67190269

IUPAC2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3=C(CC(=O)O)C(O)C=C[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H26O3/c1-20-9-2-3-17(20)15-5-4-13-12(14(15)8-10-20)6-7-18(21)16(13)11-19(22)23/h4-7,12,14-15,17-18,21H,2-3,8-11H2,1H3,(H,22,23)/t12-,14+,15+,17-,18?,20-/m0/s1
InChIKeyXXGABYWCGRQFLD-OBFFICITSA-N
MW314.43 g/mol
LogP3.71
Rot. Bonds2

About 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (PubChem CID 67190269) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
PubChem CID67190269
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3=C(CC(=O)O)C(O)C=C[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H26O3/c1-20-9-2-3-17(20)15-5-4-13-12(14(15)8-10-20)6-7-18(21)16(13)11-19(22)23/h4-7,12,14-15,17-18,21H,2-3,8-11H2,1H3,(H,22,23)/t12-,14+,15+,17-,18?,20-/m0/s1
InChIKeyXXGABYWCGRQFLD-OBFFICITSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 90972733
2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 67189608
(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 91036860
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid
CID 70018678
2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 173390729
2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 7054938
[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 22810584
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 67803168
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 91495374
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (CID 67190269) is 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is C[C@@]12CCC[C@H]1[C@@H]1C=CC3=C(CC(=O)O)C(O)C=C[C@@H]3[C@H]1CC2.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The InChIKey is XXGABYWCGRQFLD-OBFFICITSA-N. The full InChI is InChI=1S/C20H26O3/c1-20-9-2-3-17(20)15-5-4-13-12(14(15)8-10-20)6-7-18(21)16(13)11-19(22)23/h4-7,12,14-15,17-18,21H,2-3,8-11H2,1H3,(H,22,23)/t12-,14+,15+,17-,18?,20-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is sourced from PubChem (CID 67190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).