NP-MRD: Showing NP-Card for methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate (NP0270514)

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Record Information

Version

2.0

Created at

2022-09-08 16:28:00 UTC

Updated at

2022-09-08 16:28:00 UTC

NP-MRD ID

NP0270514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate

Description

CHEMBL497902 belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on CHEMBL497902.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218282D          

 29 31  0  0  1  0            999 V2000
    0.7610   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2729   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0183   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 14 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.2110    2.5613   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    1.7388   -0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    1.4017   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.8415   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.5161    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0861    1.3691    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.6880    0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2644   -0.7851    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.6943    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.7901    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756   -0.5126    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.9918   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1165    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -0.9247   -0.6522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3204   -0.9390   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -1.0637   -0.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2809   -0.9428   -1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.9294   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.4439   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.1724   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    0.3888    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    0.2508   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.1275    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    1.6473    1.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.1615    0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   -0.7974    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    1.2386    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    1.4354   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.2721    0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0922    3.1043   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    3.2453   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302    1.9305   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    1.3488    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    2.4177    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.9017    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.5315   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963   -1.3728    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    0.2153    3.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.2454    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -2.3152   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.7782    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -2.0990    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -3.0602   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.8759   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.1518   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -1.9653   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -2.1161   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -1.8453   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.0028   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    0.4770   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    0.9290   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.7809   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    1.2572    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.7411    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.1474    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -1.0908    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.9995   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4912    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    1.5357   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.3785    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.0520    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 29  5  1  0
 29 14  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  6
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  1
 10 37  1  0
 10 38  1  0
 10 39  1  0
M  END


  Mrv1652309082218282D          

 29 31  0  0  1  0            999 V2000
    0.7610   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2729   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0183   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 14 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)[C@@H](CC[C@]2(C)[C@H]3CC(=O)\C(=C(/C)C=O)[C@@]3(C)CC[C@@H]12)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-13(12-24)19-15(26)11-17-21(3)10-8-18(29-14(2)25)23(5,20(27)28-6)16(21)7-9-22(17,19)4/h12,16-18H,7-11H2,1-6H3/b19-13-/t16-,17-,18-,21+,22+,23-/m1/s1

> <INCHI_KEY>
ZQGPUDHBVNDQKG-VULAHYGLSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.503

> <EXACT_MASS>
404.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.74918500728769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate

> <JCHEM_LOGP>
2.891966556666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.654348685204038

> <JCHEM_PKA_STRONGEST_BASIC>
-6.102764141175426

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
106.89279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.420  -6.938   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.106  -5.431   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.254  -4.405   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.717  -4.886   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.509  -3.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.128  -1.588   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.411  -1.636   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.139  -2.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.678  -3.041   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.328  -4.302   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.935  -0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740  -0.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.475  -0.039   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.053  -2.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.229  -3.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.678  -2.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.956  -4.896   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.132  -5.890   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.557  -2.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.501  -3.970   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   29                                             
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14    5                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₆

Average Mass

404.5030 Da

Monoisotopic Mass

404.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)[C@@H](CC[C@]2(C)[C@H]3CC(=O)\C(=C(/C)C=O)[C@@]3(C)CC[C@@H]12)OC(C)=O

InChI Identifier

InChI=1S/C23H32O6/c1-13(12-24)19-15(26)11-17-21(3)10-8-18(29-14(2)25)23(5,20(27)28-6)16(21)7-9-22(17,19)4/h12,16-18H,7-11H2,1-6H3/b19-13-/t16-,17-,18-,21+,22+,23-/m1/s1

InChI Key

ZQGPUDHBVNDQKG-VULAHYGLSA-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated aldehyde
Enal
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

24708359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate (NP0270514)

MOL for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

3D MOL for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

3D SDF for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

3D-SDF for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

PDB for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

3D PDB for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

SMILES for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

INCHI for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

Structure for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)

3D Structure for NP0270514 (methyl (3e,3as,5ar,6r,7r,9ar,9br)-7-(acetyloxy)-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-octahydrocyclopenta[a]naphthalene-6-carboxylate)