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Home> Encyclopedia >   /  Cardiovascular Agents  /  Herbal Extract  /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate
rel-(3aR,6E,10R,11aS)-3a,4,5,8,9,10,11,11a-Octahydro-9-hydroxy-3,6,10-trimethylcyclodeca[b]furan-2(3H)-one structure
rel-(3aR,6E,10R,11aS)-3a,4,5,8,9,10,11,11a-Octahydro-9-hydroxy-3,6,10-trimethylcyclodeca[b]furan-2(3H)-one structure

rel-(3aR,6E,10R,11aS)-3a,4,5,8,9,10,11,11a-Octahydro-9-hydroxy-3,6,10-trimethylcyclodeca[b]furan-2(3H)-one

Iupac Name:(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS No.:83-46-5
Molecular Weight:414.71
1. Names and Identifiers
1.1 Name
rel-(3aR,6E,10R,11aS)-3a,4,5,8,9,10,11,11a-Octahydro-9-hydroxy-3,6,10-trimethylcyclodeca[b]furan-2(3H)-one
1.2 Synonyms

4βH-Germacr-1(10)-en-12-oic acid, 3,6α-dihydroxy-, γ-lactone Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,10,11,11a-octahydro-9-hydroxy-3,6,10-trimethyl-, (3aR,6E,10R,11aS)-rel-

1.3 CAS No.
83-46-5
1.4 CID
222284
1.5 Molecular Formula
C6H7N3O2 (isomer)
1.6 Inchi
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
1.7 InChkey
KZJWDPNRJALLNS-VJSFXXLFSA-N
1.8 Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
1.9 Isomers Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
2. Properties
3.1 Melting point
136-140 °C(lit.)
3.1 Refractive index
1.5000 (estimate)
3.1 Vapour pressure
3.53E-12mmHg at 25°C
3.1 Precise Quality
428.40200
3.1 PSA
20.23000
3.1 logP
8.41490
3. Safety and Handling
4.1 Symbol
GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
22-38-40-48/20/22-36/37/38-67-36/38-20-63
4.1 Safety Statements
22-24/25-36-26-36/37
4.1 Hazard Declaration
H302-H315-H319-H331-H336-H351-H361d-H372
4.1 RIDADR
UN 1888 6.1/PG 3
4.1 Caution Statement
P201-P261-P304 + P340 + P312-P305 + P351 + P338-P308 + P313-P403 + P233
4.1 WGK Germany
3
4.1 RTECS
WJ2600000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:414.71g/mol
  • Molecular Formula:C6H7N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:9.3
  • Exact Mass:414.386166214
  • Monoisotopic Mass:414.386166214
  • Complexity:634
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:9
  • 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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