17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C20H28O3 — CID 123475004

IUPAC17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(O)C12
InChIInChI=1S/C20H28O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h9,14-19,23H,3-8,10H2,1-2H3
InChIKeyLEWYPUJFICFQRF-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.30
Rot. Bonds1

About 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123475004) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID123475004
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(O)C12
InChIInChI=1S/C20H28O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h9,14-19,23H,3-8,10H2,1-2H3
InChIKeyLEWYPUJFICFQRF-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 90455059
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
2-[(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154169214

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123475004) is 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(O)C12.
What is the InChIKey of 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LEWYPUJFICFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h9,14-19,23H,3-8,10H2,1-2H3.
What are the key properties of 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 316.44 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123475004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).