(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

C22H26O4 — CID 67710664

IUPAC(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
SMILESC=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C22H26O4/c1-12-9-15-16(20(3)7-5-14(23)11-17(12)20)6-8-21(4)18(15)10-13(2)22(21,26)19(24)25/h5,7,9,11,15-16,18,26H,2,6,8,10H2,1,3-4H3,(H,24,25)/t15-,16+,18+,20-,21+,22+/m1/s1
InChIKeyIQMLKAMSPMJOLT-COOGFRGXSA-N
MW354.45 g/mol
LogP3.44
Rot. Bonds1

About (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

(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 (PubChem CID 67710664) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67710664
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(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
SMILESC=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C22H26O4/c1-12-9-15-16(20(3)7-5-14(23)11-17(12)20)6-8-21(4)18(15)10-13(2)22(21,26)19(24)25/h5,7,9,11,15-16,18,26H,2,6,8,10H2,1,3-4H3,(H,24,25)/t15-,16+,18+,20-,21+,22+/m1/s1
InChIKeyIQMLKAMSPMJOLT-COOGFRGXSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
(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
[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10317318
[(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-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
(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
(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
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
(8S,9R,10S,13S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 129095048
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10737120

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[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)-17-hydroxy-6,10,13-trimethyl-16-methylidene-3-oxo-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is IQMLKAMSPMJOLT-COOGFRGXSA-N. The full InChI is InChI=1S/C22H26O4/c1-12-9-15-16(20(3)7-5-14(23)11-17(12)20)6-8-21(4)18(15)10-13(2)22(21,26)19(24)25/h5,7,9,11,15-16,18,26H,2,6,8,10H2,1,3-4H3,(H,24,25)/t15-,16+,18+,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67710664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).