2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid

C32H44O6 — CID 90189217

IUPAC2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OC(C(=O)O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H44O6/c1-6-37-32(21(3)33)16-14-26-24-12-11-23-19-31(36,18-17-29(23,4)25(24)13-15-30(26,32)5)38-27(28(34)35)22-9-7-20(2)8-10-22/h7-11,24-27,36H,6,12-19H2,1-5H3,(H,34,35)/t24-,25+,26+,27?,29+,30+,31?,32+/m1/s1
InChIKeyRTYKATGGNLAECU-PDGVSXBJSA-N
MW524.70 g/mol
LogP6.15
Rot. Bonds7

About 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid

2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid (PubChem CID 90189217) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid
PubChem CID90189217
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OC(C(=O)O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H44O6/c1-6-37-32(21(3)33)16-14-26-24-12-11-23-19-31(36,18-17-29(23,4)25(24)13-15-30(26,32)5)38-27(28(34)35)22-9-7-20(2)8-10-22/h7-11,24-27,36H,6,12-19H2,1-5H3,(H,34,35)/t24-,25+,26+,27?,29+,30+,31?,32+/m1/s1
InChIKeyRTYKATGGNLAECU-PDGVSXBJSA-N
XLogP6.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid with MolForge

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Related Compounds

1-[(8R,9S,10R,13S,14S,17R)-3-[(4-bromophenyl)methoxy]-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417079
1-[(8R,9S,10R,13S,14S,17R)-17-ethoxy-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417087
1-[(3S,10R,13S,17S)-3-[(4-ethylphenyl)methoxy]-3,17-dihydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692516
1-[3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90189155
1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417038
1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 118417066
1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 121349212
1-[(3S,10R,13S,17S)-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692526
1-[(3S,10R,13S,17S)-3-[(4-bromophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692574
1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692527
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid (CID 90189217) is 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid is CCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OC(C(=O)O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid?
The InChIKey is RTYKATGGNLAECU-PDGVSXBJSA-N. The full InChI is InChI=1S/C32H44O6/c1-6-37-32(21(3)33)16-14-26-24-12-11-23-19-31(36,18-17-29(23,4)25(24)13-15-30(26,32)5)38-27(28(34)35)22-9-7-20(2)8-10-22/h7-11,24-27,36H,6,12-19H2,1-5H3,(H,34,35)/t24-,25+,26+,27?,29+,30+,31?,32+/m1/s1.
What are the key properties of 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid?
2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid has a molecular weight of 524.70 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 90189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).