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Allopregnandiol 3-(Hydrogen Sulfate) Sodium Salt structure
Allopregnandiol 3-(Hydrogen Sulfate) Sodium Salt structure

Allopregnandiol 3-(Hydrogen Sulfate) Sodium Salt

Iupac Name:[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS No.:302-23-8
Molecular Weight:372.5
1. Names and Identifiers
1.1 Name
Allopregnandiol 3-(Hydrogen Sulfate) Sodium Salt
1.2 CAS No.
302-23-8
1.3 CID
10156152
1.4 Molecular Formula
C45H42O8 (isomer)
1.5 Inchi
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
1.6 InChkey
VTHUYJIXSMGYOQ-KOORYGTMSA-N
1.7 Canonical Smiles
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C
1.8 Isomers Smiles
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C
2. Properties
3.1 Melting point
249-250°C
3.1 Refractive index
1.4433 (estimate)
3.1 Precise Quality
372.23000
3.1 PSA
60.44000
3.1 logP
4.26510
3. Safety and Handling
4.1 Risk Statements
40-48
4.1 Safety Statements
22-24/25-45
4.1 RIDADR
UN 2811 6.1/PG 2
4.1 WGK Germany
3
4.1 RTECS
TU5074000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:372.5g/mol
  • Molecular Formula:C45H42O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:372.23005950
  • Monoisotopic Mass:372.23005950
  • Complexity:737
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:60.4
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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