(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C24H30O6 — CID 67710681

IUPAC(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC=C1C[C@H]2[C@@H]3C=C(COC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C24H30O6/c1-13-9-20-17-10-15(12-30-14(2)25)19-11-16(26)5-7-22(19,3)18(17)6-8-23(20,4)24(13,29)21(27)28/h10-11,17-18,20,29H,1,5-9,12H2,2-4H3,(H,27,28)/t17-,18+,20+,22-,23+,24+/m1/s1
InChIKeyXKNYIHRVTDWDQN-HGTWGMFFSA-N
MW414.50 g/mol
LogP3.21
Rot. Bonds3

About (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67710681) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID67710681
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC=C1C[C@H]2[C@@H]3C=C(COC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C24H30O6/c1-13-9-20-17-10-15(12-30-14(2)25)19-11-16(26)5-7-22(19,3)18(17)6-8-23(20,4)24(13,29)21(27)28/h10-11,17-18,20,29H,1,5-9,12H2,2-4H3,(H,27,28)/t17-,18+,20+,22-,23+,24+/m1/s1
InChIKeyXKNYIHRVTDWDQN-HGTWGMFFSA-N
XLogP3.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 26604441
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;hydrochloride
CID 140557798
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 90679400
(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-16-methylidene-3-oxo-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710664
(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
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
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67710681) is (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C=C1C[C@H]2[C@@H]3C=C(COC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)O.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is XKNYIHRVTDWDQN-HGTWGMFFSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-9-20-17-10-15(12-30-14(2)25)19-11-16(26)5-7-22(19,3)18(17)6-8-23(20,4)24(13,29)21(27)28/h10-11,17-18,20,29H,1,5-9,12H2,2-4H3,(H,27,28)/t17-,18+,20+,22-,23+,24+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67710681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).