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Home> Hot Product Listed Z   > ZINC12506482
13609-67-1 structure

ZINC12506482

Iupac Name:[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,
13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,
16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CAS No.:13609-67-1
Molecular Weight:432.54974
Molecular Formula:C7H11F3N2O4S (isomer)
Names and Identifiers
Synonyms

(1s)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol (1s)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol AC1Q29NS AKOS026745201 EN300-87911 MCULE-2575004303 MOLPORT-005-313-546 NE45794

Inchi
InChI=1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
Canonical Smiles
CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
Isomers Smiles
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]
34C)O)C)C(=O)CO
Properties
Melting Point
210.0 to 214.0 °C
Vapour
3.76E-16mmHg at 25°C
Refractive Index
1.564
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 13609-67-1 EC: ZINC12506482 ·ECHA C&L Inventory for CAS: CAS: 13609-67-1 EC: ZINC12506482
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

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.

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

Computational chemical data
  • Molecular Weight:432.54974g/mol
  • Molecular Formula:C7H11F3N2O4S
  • XLogP3-AA:3.2
  • Exact Mass:432.251189
  • Monoisotopic Mass:432.251189
  • Complexity:817
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:7
  • 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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