Metabolite 3α, 5α-tetrahydrosegesterone acetate

Name

3α, 5α-tetrahydrosegesterone acetate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

VL99V496ZB

CAS number

Not Available

Weight

Average: 374.521
Monoisotopic: 374.245709575

Chemical Formula

C₂₃H₃₄O₄

InChI Key

IPAZNHSEEFSYSF-SBOLZLDZSA-N

InChI

InChI=1S/C23H34O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h16-21,26H,1,5-12H2,2-4H3/t16-,17+,18-,19+,20+,21-,22-,23-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H]

Reactions

Segesterone acetate

3α, 5α-tetrahydrosegesterone acetate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0093000000-4a1d9db98e368707f666
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9004000000-c42b7491ec15d2601e16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9022000000-be085500bd54f6fff47e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kyj-0194000000-a5b0e6021b74e429d46a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-ea9d07ec07fab777c7b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bta-0970000000-40031ccd18a391ad9b77

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.66301	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.4879	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.09373	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 mg/mL	ALOGPS
logP	3.19	ALOGPS
logP	3.48	Chemaxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.54	Chemaxon
pKa (Strongest Basic)	-1.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	63.6 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	103.16 m³·mol^-1	Chemaxon
Polarizability	43.1 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 3α, 5α-tetrahydrosegesterone acetate

Structure for 3α, 5α-tetrahydrosegesterone acetate

Collision Cross Sections (CCS)