Metabolite 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

Name

17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 362.466
Monoisotopic: 362.209324066

Chemical Formula

C₂₁H₃₀O₅

InChI Key

YKQDRSAOXBPFTF-RCUGDYLNSA-N

InChI

InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,12,14-15,17-18,22,25-26H,3-4,6,8-11H2,1-2H3/t12-,14-,15-,17?,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,5aS,9aR,9bS,11aS)-1-(1,2-dihydroxyethyl)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0009000000-2e8821f6cd5459bb44e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0009000000-dd201553b4b31090498d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06r2-0958000000-b9b01f962a4e768e73b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-0009000000-1f8d92d822a207fbf312
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-0029000000-cec8b88473019b7eb952
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0940000000-d1f691159dda1d3a882b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.28561	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.17522	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.50465	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.392 mg/mL	ALOGPS
logP	1.67	ALOGPS
logP	1.09	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.99	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	94.83 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	97.51 m³·mol^-1	Chemaxon
Polarizability	39.9 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 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

Structure for 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

Collision Cross Sections (CCS)