Metabolite 4, 5-dihydro-17α-deacetylsegesterone acetate

Name

4, 5-dihydro-17α-deacetylsegesterone acetate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 330.468
Monoisotopic: 330.219494826

Chemical Formula

C₂₁H₃₀O₃

InChI Key

SAVDKSLIANPELY-WQGSDSCCSA-N

InChI

InChI=1S/C21H30O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h14,16-19,24H,1,4-11H2,2-3H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

SMILES

[H]C1C(=O)CC[C@@]2([H])[C@@]1([H])CC[C@@]1([H])[C@]3([H])CC(=C)[C@](O)(C(C)=O)[C@@]3(C)CC[C@]21[H]

Reactions

Segesterone acetate

4, 5-dihydro-17α-deacetylsegesterone acetate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0093000000-9d21fe68c138364aa6ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-b4260a449c1879bc6f74
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002u-6079000000-4902844171ccbe6cb96d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02u0-0392000000-20b08a21666baf66223b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-1289000000-dd7922a996acc27755d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-017i-0790000000-daef0450c4283da55944

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.9589	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.7838	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.38962	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0113 mg/mL	ALOGPS
logP	2.85	ALOGPS
logP	3.24	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	Chemaxon
pKa (Strongest Basic)	-4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	54.37 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	92.98 m³·mol^-1	Chemaxon
Polarizability	38.19 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4, 5-dihydro-17α-deacetylsegesterone acetate

Structure for 4, 5-dihydro-17α-deacetylsegesterone acetate

Collision Cross Sections (CCS)