NP-MRD: Showing NP-Card for [(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid (NP0323648)

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Record Information

Version

1.0

Created at

2022-09-12 03:12:43 UTC

Updated at

2022-09-12 03:12:43 UTC

NP-MRD ID

NP0323648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid

Description

2-[(1S,2S,5S,7S,9S,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl]acetic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on 2-[(1S,2S,5S,7S,9S,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl]acetic acid (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205122D          

 28 30  0  0  1  0            999 V2000
    5.3885    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4683   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 11 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
  8 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.7459    1.2752   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.9068   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1575   -0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6865   -1.4538    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.3784   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -0.8770   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.0293   -0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8874    0.7523    0.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2377    2.1890   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.8942    1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.2191    1.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2134    1.2307    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.6396    0.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3253    0.6204    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    1.3562    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.3707    3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    2.0587    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.7035    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.7918    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.8296   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.9692   -0.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5320   -0.6794   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.6700   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.7417   -1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.8405   -3.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.6228   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6628   -1.9284    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.0942    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.8077   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    2.0522   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    1.3804    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -2.3262   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -1.6310    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -1.4078    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.4973   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -1.2028   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.8454   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.9426   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.8381   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    2.5330    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.2760   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8883    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.4452    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    2.0713    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    1.6213    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.3448    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    0.8456    4.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    0.9991    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941    2.4328    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -2.6895    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.3760    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -2.1302    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -1.8410   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.6458   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.0173   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -2.1268   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.2229   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -1.2286   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.6537   -4.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.8145    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.1382    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -2.7069   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  6
  8 28  1  0
 28  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 26  1  0
 26 27  1  1
 26 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 21 18  1  0
 18 19  1  0
 18 20  1  0
  3  2  1  6
  2  1  2  3
 18 13  1  0
 26 11  1  0
  7  8  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 13 46  1  6
 12 44  1  0
 12 45  1  0
 11 43  1  1
  9 40  1  0
  9 41  1  0
  9 42  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  6
 27 60  1  0
 27 61  1  0
 27 62  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 25 59  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
  2 31  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309122205122D          

 28 30  0  0  1  0            999 V2000
    5.3885    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4683   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 11 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
  8 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H]2O[C@@]3(C)O[C@@](C)(CC[C@H]3[C@]2(C)[C@H](CC(O)=O)C1(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-8-20(5)10-9-14-21(6)15(11-18(24)25)19(3,4)16(26-13(2)23)12-17(21)27-22(14,7)28-20/h8,14-17H,1,9-12H2,2-7H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22-/m0/s1

> <INCHI_KEY>
LIUXSZOGZQFTBQ-KLNHGJCOSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.677668540474954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,5S,7S,9S,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl]acetic acid

> <JCHEM_LOGP>
3.1494100346666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475278530247319

> <JCHEM_PKA_STRONGEST_BASIC>
-4.081481993381851

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
103.29709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,7S,9S,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.058   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.752   1.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.341  -0.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.176  -1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.222   2.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.249   3.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.285   3.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.255   4.844   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.251   4.524   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.731   6.308   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.466   2.497   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.362  -0.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   28                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   11    7   27                                             
CONECT   27   26                                                            
CONECT   28    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[(1S,2S,5S,7S,9S,11S,13R)-11-(Acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0,]tridecan-13-yl]acetate	Generator

Chemical Formula

C₂₂H₃₄O₆

Average Mass

394.5080 Da

Monoisotopic Mass

394.23554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]2O[C@@]3(C)O[C@@](C)(CC[C@H]3[C@]2(C)[C@H](CC(O)=O)C1(C)C)C=C

InChI Identifier

InChI=1S/C22H34O6/c1-8-20(5)10-9-14-21(6)15(11-18(24)25)19(3,4)16(26-13(2)23)12-17(21)27-22(14,7)28-20/h8,14-17H,1,9-12H2,2-7H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22-/m0/s1

InChI Key

LIUXSZOGZQFTBQ-KLNHGJCOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Ketal
Dicarboxylic acid or derivatives
Pyran
Oxane
Furan
Tetrahydrofuran
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162898054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid (NP0323648)

MOL for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

3D MOL for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

3D SDF for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

3D-SDF for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

PDB for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

3D PDB for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

SMILES for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

INCHI for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

Structure for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)

3D Structure for NP0323648 ([(1s,2s,5s,7s,9s,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid)