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Cyclopent[hi]acephenanthrylene structure
Cyclopent[hi]acephenanthrylene structure

Cyclopent[hi]acephenanthrylene

Iupac Name:sodium;(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-olate
CAS No.:14897-39-3
Molecular Weight:697.76858
1. Names and Identifiers
1.1 Name
Cyclopent[hi]acephenanthrylene
1.2 Synonyms

6,7-ethenoacephenanthrylene AC1L44OI ACMC-1C7OK AKOS030591531 CTK0I0752 cyclopent(hi)acephenanthrylene CYCLOPENTA(HI)ACEPHENANTHRYLENE dicyclopenta[jk,mn]phenanthrene DTXSID70150905

1.3 CAS No.
14897-39-3
1.4 CID
23702994
1.5 EINECS(EC#)
251-381-7
1.6 Molecular Formula
C20H14 (isomer)
1.7 Inchi
InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1
1.8 InChkey
YVOFSHPIJOYKSH-NLYBMVFSSA-M
1.9 Canonical Smiles
CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)[O-])C.[Na+]
1.10 Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)[O-])/C.[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
>215°C (dec.)
3.2 Flash Point
101 ºC
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:697.76858g/mol
  • Molecular Formula:C20H14
  • Exact Mass:697.309826
  • Monoisotopic Mass:697.309826
  • Complexity:1330
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:201
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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