NP-MRD: Showing NP-Card for (1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate (NP0313025)

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Record Information

Version

2.0

Created at

2022-09-11 10:17:41 UTC

Updated at

2022-09-11 10:17:41 UTC

NP-MRD ID

NP0313025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate

Description

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate is found in Strepsichordaia lendenfeldi. Based on a literature review very few articles have been published on (1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212172D          

 41 44  0  0  1  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3928    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  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
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
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 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
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 37 38  1  6  0  0  0
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 37 40  1  0  0  0  0
 13 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END

     RDKit          3D

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  1 43  1  0
  1 44  1  0
M  END


  Mrv1652309112212172D          

 41 44  0  0  1  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6144    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  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
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 13 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0313025

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-9-23(40-30(38)10-2)19-31(39)41-29-20-28-33(6)17-12-16-32(5,11-3)26(33)15-18-34(28,7)27-14-13-24(22(4)37)25(21-36)35(27,29)8/h13,21,23,25-29H,9-12,14-20H2,1-8H3/t23-,25+,26+,27+,28-,29+,32+,33+,34+,35-/m1/s1

> <INCHI_KEY>
ZJGSEIZZNLFAEE-NKOYNUNHSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.811

> <EXACT_MASS>
570.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.31329087117825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate

> <JCHEM_LOGP>
6.775260799666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854935069788748

> <JCHEM_PKA_STRONGEST_BASIC>
-5.324768303657243

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
159.9182

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.347   1.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.327   1.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.800   2.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672  -6.160   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                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   13   30   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,4BR,6S,6as,7R,10as,10BR,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoic acid	Generator

Chemical Formula

C₃₅H₅₄O₆

Average Mass

570.8110 Da

Monoisotopic Mass

570.39204 Da

IUPAC Name

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate

Traditional Name

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3R)-3-(propanoyloxy)pentanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C([C@H](C=O)[C@@]12C)C(C)=O)OC(=O)CC

InChI Identifier

InChI=1S/C35H54O6/c1-9-23(40-30(38)10-2)19-31(39)41-29-20-28-33(6)17-12-16-32(5,11-3)26(33)15-18-34(28,7)27-14-13-24(22(4)37)25(21-36)35(27,29)8/h13,21,23,25-29H,9-12,14-20H2,1-8H3/t23-,25+,26+,27+,28-,29+,32+,33+,34+,35-/m1/s1

InChI Key

ZJGSEIZZNLFAEE-NKOYNUNHSA-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

Species Name	Source	Reference
Strepsichordaia lendenfeldi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
17-oxosteroid
Oxosteroid
Steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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
logP	6.78	ChemAxon
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.92 m³·mol⁻¹	ChemAxon
Polarizability	65.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162848231

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate (NP0313025)

MOL for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

3D MOL for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

3D SDF for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

3D-SDF for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

PDB for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

3D PDB for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

SMILES for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

INCHI for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

Structure for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)

3D Structure for NP0313025 ((1s,4as,4br,6s,6as,7r,10as,10br,12as)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3r)-3-(propanoyloxy)pentanoate)