(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H36O4 — CID 91134360

IUPAC(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(C(C)=O)cc5)CC4=C3CC[C@]12C
InChIInChI=1S/C29H36O4/c1-18(30)19-4-6-20(7-5-19)25-17-24-21(16-27(25)31)8-9-23-22(24)12-13-29(2)26(23)10-11-28(29)33-15-14-32-3/h4-7,16,23,25-26,28H,8-15,17H2,1-3H3/t23-,25?,26+,28+,29+/m1/s1
InChIKeyRZOVGCZARJZSKK-JDSYKTTJSA-N
MW448.60 g/mol
LogP5.82
Rot. Bonds6

About (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91134360) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91134360
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(C(C)=O)cc5)CC4=C3CC[C@]12C
InChIInChI=1S/C29H36O4/c1-18(30)19-4-6-20(7-5-19)25-17-24-21(16-27(25)31)8-9-23-22(24)12-13-29(2)26(23)10-11-28(29)33-15-14-32-3/h4-7,16,23,25-26,28H,8-15,17H2,1-3H3/t23-,25?,26+,28+,29+/m1/s1
InChIKeyRZOVGCZARJZSKK-JDSYKTTJSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91134360) is (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is COCCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(C(C)=O)cc5)CC4=C3CC[C@]12C.
What is the InChIKey of (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RZOVGCZARJZSKK-JDSYKTTJSA-N. The full InChI is InChI=1S/C29H36O4/c1-18(30)19-4-6-20(7-5-19)25-17-24-21(16-27(25)31)8-9-23-22(24)12-13-29(2)26(23)10-11-28(29)33-15-14-32-3/h4-7,16,23,25-26,28H,8-15,17H2,1-3H3/t23-,25?,26+,28+,29+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 448.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91134360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).