2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C22H28O5 — CID 70125414

IUPAC2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC=C1C[C@@H](CC(=O)O)[C@@]2(C)C[C@@H](O)[C@]3(O)c4ccc(OC)cc4CC[C@@H]3[C@H]12
InChIInChI=1S/C22H28O5/c1-12-8-14(10-19(24)25)21(2)11-18(23)22(26)16-7-5-15(27-3)9-13(16)4-6-17(22)20(12)21/h5,7,9,14,17-18,20,23,26H,1,4,6,8,10-11H2,2-3H3,(H,24,25)/t14-,17+,18+,20-,21+,22-/m0/s1
InChIKeyHXFVRMYJSRQZJV-BUNANQRPSA-N
MW372.46 g/mol
LogP2.88
Rot. Bonds3

About 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 70125414) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID70125414
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC=C1C[C@@H](CC(=O)O)[C@@]2(C)C[C@@H](O)[C@]3(O)c4ccc(OC)cc4CC[C@@H]3[C@H]12
InChIInChI=1S/C22H28O5/c1-12-8-14(10-19(24)25)21(2)11-18(23)22(26)16-7-5-15(27-3)9-13(16)4-6-17(22)20(12)21/h5,7,9,14,17-18,20,23,26H,1,4,6,8,10-11H2,2-3H3,(H,24,25)/t14-,17+,18+,20-,21+,22-/m0/s1
InChIKeyHXFVRMYJSRQZJV-BUNANQRPSA-N
XLogP2.88
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70263840
[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67919234
2-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetic acid
CID 11172367
2-(6-methoxy-1,1,4,4-tetramethyl-2,3-dihydronaphthalen-2-yl)acetic acid
CID 14343895
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
2-(1,5-dimethoxy-2,3-dihydroinden-1-yl)acetic acid
CID 105497580
(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 10382650
2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 143390413
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
2-[1-(aminomethyl)-5-methoxy-2,3-dihydroinden-1-yl]acetic acid
CID 83911976

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 70125414) is 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid is C=C1C[C@@H](CC(=O)O)[C@@]2(C)C[C@@H](O)[C@]3(O)c4ccc(OC)cc4CC[C@@H]3[C@H]12.
What is the InChIKey of 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is HXFVRMYJSRQZJV-BUNANQRPSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-8-14(10-19(24)25)21(2)11-18(23)22(26)16-7-5-15(27-3)9-13(16)4-6-17(22)20(12)21/h5,7,9,14,17-18,20,23,26H,1,4,6,8,10-11H2,2-3H3,(H,24,25)/t14-,17+,18+,20-,21+,22-/m0/s1.
What are the key properties of 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 372.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 70125414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).