Standard Compound Records

Database Entry: cq_01934

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:16-Dehydroprogesterone;16,17-Didehydroprogesterone
Synonyms:16-Dehydroprogesterone;16,17-Didehydroprogesterone;1096-38-4;3,20-Dioxopregna-4,16-diene;EINECS 214-142-8;NSC 11037;NSC 9785;Pregna-4,16-diene-3,20-dione;delta4,16-Pregnadiene-3,20-dione;(8S,9R,10S,13S,14R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,13S,14R)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;HMDB00995;;4,16-Pregnadiene-3,20-dione;D16-Progesterone;D4,16-Pregnadiene-3,20-dione;delta.16-Progesterone;17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight:312.44582
Formula:C21H28O2
CAS:1096-38-4
Isomeric SMILES:CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Canonical SMILES:CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI:InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0094 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.80 [Predicted by ALOGPS]; 2.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03207
PubChem SID:679407
PubChem CID:101964
ChemIDplus:001096384
CHEBI:18204
HMDB:|HMDB00995|
PDB Component ID:
MetaCyc ID:|16-17-DIDEHYDROPROGESTERONE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00995||

HMDB_EXPERIMENTAL_HSQC: HMDB00995||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3493648,51,45,28191950.3N_AN_AN_A
2C3483549,47,43,27161638.3N_AN_AN_A
3C4513849,36,44,39202037.2N_AN_AN_A
4C2453249,46,22,239922.5N_AN_AN_A
5C3473448,50,40,26181855.0N_AN_AN_A
6C2433048,42,18,195531.4N_AN_AN_A
7C4362351,42,311414170.0N_AN_AN_A
8C2443151,41,20,21101035.2N_AN_AN_A
9C1392651,9,10,112222.9N_AN_AN_A
10C2463345,50,24,25111137.5N_AN_AN_A
11C4503747,46,35,38212153.9N_AN_AN_A
12C2402747,32,12,137733.6N_AN_AN_A
13C2422943,36,16,174432.5N_AN_AN_A
14C3311836,33,11212124.0N_AN_AN_A
15C2412844,33,14,158834.1N_AN_AN_A
16C4352250,32,341717154.0N_AN_AN_A
17C1382550,6,7,83322.4N_AN_AN_A
18C3321940,35,266146.5N_AN_AN_A
19C4332031,41,291515199.0N_AN_AN_A
20C4342135,37,301313196.5N_AN_AN_A
21O2916332323N_AN_AN_AN_A
22C1372434,3,4,51127.6N_AN_AN_A
23O3017342222N_AN_AN_AN_A
24H281549N_AN_A1.44N_AN_AN_A
25H271448N_AN_A1.41N_AN_AN_A
26H261347N_AN_A1.48N_AN_AN_A
27H221145N_AN_A1.275N_AN_AN_A
28H231145N_AN_A1.525N_AN_AN_A
29H18943N_AN_A1.165N_AN_AN_A
30H19943N_AN_A1.415N_AN_AN_A
31H201044N_AN_A1.235N_AN_AN_A
32H211044N_AN_A1.485N_AN_AN_A
33H9539N_AN_A1.26N_AN_AN_A
34H10539N_AN_A1.26N_AN_AN_A
35H11539N_AN_A1.26N_AN_AN_A
36H241246N_AN_A1.275N_AN_AN_A
37H251246N_AN_A1.525N_AN_AN_A
38H12640N_AN_A2.115N_AN_AN_A
39H13640N_AN_A2.365N_AN_AN_A
40H16842N_AN_A1.91N_AN_AN_A
41H17842N_AN_A2.01N_AN_AN_A
42H14741N_AN_A2.89N_AN_AN_A
43H15741N_AN_A2.99N_AN_AN_A
44H6438N_AN_A1.26N_AN_AN_A
45H7438N_AN_A1.26N_AN_AN_A
46H8438N_AN_A1.26N_AN_AN_A
47H3337N_AN_A2.3N_AN_AN_A
48H4337N_AN_A2.3N_AN_AN_A
49H5337N_AN_A2.3N_AN_AN_A
50H1131N_AN_A5.85N_AN_AN_A
51H2232N_AN_A6.72N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00995||

C12N14 Mass data:312.208930143
C13N14 Mass data:333.279381737
C12N15 Mass data:312.208930143
C13N15 Mass data:333.279381737

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: