(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate

C27H34O3 — CID 4435

IUPAC(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1
InChIInChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3
InChIKeyUBWXUGDQUBIEIZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.67
Rot. Bonds4

About (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate

(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate (PubChem CID 4435) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
PubChem CID4435
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1
InChIInChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3
InChIKeyUBWXUGDQUBIEIZ-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate?
The IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate (CID 4435) is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate.
What is the SMILES notation for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate?
The canonical SMILES for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate is CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1.
What is the InChIKey of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate?
The InChIKey is UBWXUGDQUBIEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3.
What are the key properties of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate?
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate has a molecular weight of 406.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate is sourced from PubChem (CID 4435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).