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

C30H37FO3 — CID 71598314

IUPAC[(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(=O)/C=C/c5ccc(F)cc5)[C@@]4(C)CCC32)C1
InChIInChI=1S/C30H37FO3/c1-19(32)34-23-14-16-29(2)21(18-23)7-10-24-25-11-12-27(30(25,3)17-15-26(24)29)28(33)13-6-20-4-8-22(31)9-5-20/h4-9,13,23-27H,10-12,14-18H2,1-3H3/b13-6+/t23-,24?,25?,26?,27?,29-,30-/m0/s1
InChIKeyKJSGSWUPYQAKMS-KDWUKKHASA-N
MW464.62 g/mol
LogP6.92
Rot. Bonds4

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

[(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 71598314) has the molecular formula C30H37FO3 and a molecular weight of 464.62 g/mol. Its IUPAC name is [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID71598314
Molecular FormulaC30H37FO3
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name[(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(=O)/C=C/c5ccc(F)cc5)[C@@]4(C)CCC32)C1
InChIInChI=1S/C30H37FO3/c1-19(32)34-23-14-16-29(2)21(18-23)7-10-24-25-11-12-27(30(25,3)17-15-26(24)29)28(33)13-6-20-4-8-22(31)9-5-20/h4-9,13,23-27H,10-12,14-18H2,1-3H3/b13-6+/t23-,24?,25?,26?,27?,29-,30-/m0/s1
InChIKeyKJSGSWUPYQAKMS-KDWUKKHASA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 71598314) is [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(=O)/C=C/c5ccc(F)cc5)[C@@]4(C)CCC32)C1.
What is the InChIKey of [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KJSGSWUPYQAKMS-KDWUKKHASA-N. The full InChI is InChI=1S/C30H37FO3/c1-19(32)34-23-14-16-29(2)21(18-23)7-10-24-25-11-12-27(30(25,3)17-15-26(24)29)28(33)13-6-20-4-8-22(31)9-5-20/h4-9,13,23-27H,10-12,14-18H2,1-3H3/b13-6+/t23-,24?,25?,26?,27?,29-,30-/m0/s1.
What are the key properties of [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 464.62 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-17-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 71598314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).