NP-MRD: Showing NP-Card for (1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one (NP0225624)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 04:24:12 UTC

Updated at

2022-09-06 04:24:12 UTC

NP-MRD ID

NP0225624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one

Description

(1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-(propan-2-yl)-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]Tricos-10-en-22-one belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. (1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one is found in Swertia petiolata. Based on a literature review very few articles have been published on (1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-(propan-2-yl)-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]Tricos-10-en-22-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206242D          

 33 38  0  0  1  0            999 V2000
   -5.4900   -1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -1.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3117   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.8434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4896   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -1.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4834   -1.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0952   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -2.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7214   -1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3035   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3286   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8274   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3820   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -2.3501    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
M  END


  Mrv1652309062206242D          

 33 38  0  0  1  0            999 V2000
   -5.4900   -1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -1.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3117   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.8434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4896   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -1.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4834   -1.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0952   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -2.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7214   -1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3035   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3286   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8274   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3820   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -2.3501    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H]6O[C@@H](OC6=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h17,20-23,25H,9-16H2,1-8H3/t20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
BHCAMAKQPUBALM-DLRFIJRSSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.9555386570292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-(propan-2-yl)-21,23-dioxahexacyclo[18.2.1.0^{2,18}.0^{3,15}.0^{6,14}.0^{7,11}]tricos-10-en-22-one

> <JCHEM_LOGP>
7.186771328666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.420607900946914

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
130.8068

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6S,7R,14R,15R,18R,20S)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0^{2,18}.0^{3,15}.0^{6,14}.0^{7,11}]tricos-10-en-22-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.248  -2.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.844  -1.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.688  -0.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.594  -2.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.131  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.510  -0.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.979  -0.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.070  -2.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.449  -0.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.691  -3.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.781  -4.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250  -4.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.629  -3.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.902  -2.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.178  -4.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.617  -4.305   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.213  -3.510   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.248  -2.057   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.300  -3.596   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.129  -4.596   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.522  -6.085   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.012  -1.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.183  -0.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.298   0.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.523  -1.531   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.613  -0.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.918  -0.456   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.539  -1.865   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.545  -0.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.221  -3.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.446  -4.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.122  -4.857   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.588  -4.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   13    8   29                                             
CONECT   29   28                                                            
CONECT   30   10    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    4                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₃

Average Mass

454.6950 Da

Monoisotopic Mass

454.34470 Da

IUPAC Name

(1S,2R,3S,6S,7R,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-(propan-2-yl)-21,23-dioxahexacyclo[18.2.1.0^{2,18}.0^{3,15}.0^{6,14}.0^{7,11}]tricos-10-en-22-one

Traditional Name

(1S,2R,3S,6S,7R,14R,15R,18R,20S)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0^{2,18}.0^{3,15}.0^{6,14}.0^{7,11}]tricos-10-en-22-one

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H]6O[C@@H](OC6=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@]2(C)CC1

InChI Identifier

InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h17,20-23,25H,9-16H2,1-8H3/t20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1

InChI Key

BHCAMAKQPUBALM-DLRFIJRSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Swertia petiolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Naphthopyran
Naphthalene
Caprolactone
Oxepane
Pyran
Oxane
Meta-dioxolane
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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
logP	7.19	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.81 m³·mol⁻¹	ChemAxon
Polarizability	53.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162884639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one (NP0225624)

MOL for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

3D MOL for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

3D SDF for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

3D-SDF for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

PDB for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

3D PDB for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

SMILES for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

INCHI for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

Structure for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)

3D Structure for NP0225624 ((1s,2r,3s,6s,7r,14r,15r,18r,20s)-10-isopropyl-2,7,14,15,19,19-hexamethyl-21,23-dioxahexacyclo[18.2.1.0²,¹⁸.0³,¹⁵.0⁶,¹⁴.0⁷,¹¹]tricos-10-en-22-one)