[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H33FO3 — CID 71817063

IUPAC[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=C(C=O)C[C@@H]32)C1
InChIInChI=1S/C28H33FO3/c1-17(31)32-22-10-12-27(2)20(15-22)6-9-23-24(27)11-13-28(3)25(23)14-19(16-30)26(28)18-4-7-21(29)8-5-18/h4-8,16,22-25H,9-15H2,1-3H3/t22-,23+,24-,25-,27-,28-/m0/s1
InChIKeyPJLZMSRMQWFVOI-HCQMQIOBSA-N
MW436.57 g/mol
LogP6.28
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 71817063) has the molecular formula C28H33FO3 and a molecular weight of 436.57 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID71817063
Molecular FormulaC28H33FO3
Molecular Weight436.57 g/mol
Exact Mass436.24
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=C(C=O)C[C@@H]32)C1
InChIInChI=1S/C28H33FO3/c1-17(31)32-22-10-12-27(2)20(15-22)6-9-23-24(27)11-13-28(3)25(23)14-19(16-30)26(28)18-4-7-21(29)8-5-18/h4-8,16,22-25H,9-15H2,1-3H3/t22-,23+,24-,25-,27-,28-/m0/s1
InChIKeyPJLZMSRMQWFVOI-HCQMQIOBSA-N
XLogP6.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 18431081
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
CID 72707470
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(3S,8R,9S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44725893
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3R,8S,9R,10R,13S,14R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124721492
[(3S,8S,9S,10R,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871360
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 71817063) is [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=C(C=O)C[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PJLZMSRMQWFVOI-HCQMQIOBSA-N. The full InChI is InChI=1S/C28H33FO3/c1-17(31)32-22-10-12-27(2)20(15-22)6-9-23-24(27)11-13-28(3)25(23)14-19(16-30)26(28)18-4-7-21(29)8-5-18/h4-8,16,22-25H,9-15H2,1-3H3/t22-,23+,24-,25-,27-,28-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 436.57 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 71817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).