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Calcium, compd. with helium (1:1) structure
Calcium, compd. with helium (1:1) structure

Calcium, compd. with helium (1:1)

Iupac Name:(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS No.:159351-69-6
Molecular Weight:958.24
1. Names and Identifiers
1.1 Name
Calcium, compd. with helium (1:1)
1.2 CAS No.
159351-69-6
1.3 CID
6442177
1.4 Molecular Formula
C24H25N3O2 (isomer)
1.5 Inchi
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
1.6 InChkey
HKVAMNSJSFKALM-GKUWKFKPSA-N
1.7 Canonical Smiles
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC
1.8 Isomers Smiles
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
NA
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.548
4. Safety and Handling
4.1 Risk Statements
R48/25
4.2 Safety Statements
S45
4.3 Transport
UN 1648 3 / PGII
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:958.24g/mol
  • Molecular Formula:C24H25N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:957.581
  • Monoisotopic Mass:957.581
  • Complexity:1810
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:205A^2
  • Heavy Atom Count:68
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCI AqHSGAIAAAAgAAAICAHIAAgbFBYAoSQHUAAH5gCfsAOY6PSOAAAAAAAAAABAAAIAAACAAAAAAAAA AA==
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8. Question & Answer
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