NP-MRD: Showing NP-Card for (1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate (NP0161841)

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Record Information

Version

2.0

Created at

2022-09-02 20:06:42 UTC

Updated at

2022-09-02 20:06:42 UTC

NP-MRD ID

NP0161841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate

Description

(1R,2S,3S,4S)-5-(acetyloxy)-1-[(1'S,2R,2'S,3S,7'S,10'R,11'S,13'S,15'S)-3-[(acetyloxy)methyl]-13'-hydroxy-2',15'-dimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (1R,2S,3S,4S)-5-(acetyloxy)-1-[(1'S,2R,2'S,3S,7'S,10'R,11'S,13'S,15'S)-3-[(acetyloxy)methyl]-13'-hydroxy-2',15'-dimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222062D          

 45 49  0  0  1  0            999 V2000
   -0.3869   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1550   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -1.8760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -2.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2059   -2.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2441   -4.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2052   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.5817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3098   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 18 13  1  6  0  0  0
 18 19  1  1  0  0  0
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 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
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 35 37  1  0  0  0  0
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 33 39  1  0  0  0  0
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 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

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 43 44  1  0
 44 45  1  1
 25 18  1  0
 44 25  1  0
 44 29  1  0
 41 30  1  0
 39 33  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 11 59  1  1
  9 55  1  6
 10 56  1  0
 10 57  1  0
 10 58  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  5 49  1  0
  5 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 13 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  6
 34 83  1  0
 34 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
M  END


  Mrv1652309022222062D          

 45 49  0  0  1  0            999 V2000
   -0.3869   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1550   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -1.8760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -2.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8641   -3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4895   -3.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -4.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4502   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -3.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -4.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9565   -0.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2560   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769   -0.9084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5127   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.9628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5506   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638   -1.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -1.6633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8543   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0298   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.5817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3098   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 18 13  1  6  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 25 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0161841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H](C)[C@](C)(O)COC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)O[C@]11[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-19(20(2)33(8,41)17-42-21(3)36)30(44-23(5)38)34(18-43-22(4)37)35(45-34)29(40)16-28-26-10-9-24-15-25(39)11-13-31(24,6)27(26)12-14-32(28,35)7/h19-20,24,26-30,40-41H,9-18H2,1-8H3/t19-,20-,24-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
INZHZQBWXVTCHA-KLXOMANWSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74395128384629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S)-5-(acetyloxy)-1-[(1'S,2R,2'S,3S,7'S,10'R,11'S,13'S,15'S)-3-[(acetyloxy)methyl]-13'-hydroxy-2',15'-dimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.9856071373333313

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23781657925775

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625813198828258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2372255132595225

> <JCHEM_POLAR_SURFACE_AREA>
148.96

> <JCHEM_REFRACTIVITY>
162.2517

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S)-5-(acetyloxy)-1-[(1'S,2R,2'S,3S,7'S,10'R,11'S,13'S,15'S)-3-[(acetyloxy)methyl]-13'-hydroxy-2',15'-dimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.722  -5.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.265  -3.890   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.264  -2.444   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.783  -4.155   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.770  -2.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.287  -3.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.023  -4.755   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.552  -1.720   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.804  -3.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.792  -2.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.334  -4.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.346  -6.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.851  -5.213   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.380  -6.659   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.393  -7.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.922  -9.286   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.876  -7.576   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.839  -4.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.174  -4.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.177  -6.338   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.512  -7.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.844  -6.333   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.515  -8.646   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.846  -2.853   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.363  -2.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.252  -1.047   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.945  -0.233   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.679  -0.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.671  -1.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.210  -1.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.024  -0.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.563  -0.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.289  -1.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.828  -1.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.553  -3.206   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.092  -3.257   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.740  -4.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.201  -4.463   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.475  -3.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.661  -4.412   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.936  -3.054   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.122  -4.362   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.583  -4.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.858  -2.952   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.912  -4.168   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   24   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   18   26   44                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   30   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   29   25   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S)-5-(Acetyloxy)-1-[(1's,2R,2's,3S,7's,10'r,11's,13's,15's)-3-[(acetyloxy)methyl]-13'-hydroxy-2',15'-dimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetic acid	Generator

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H](C)[C@](C)(O)COC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)O[C@]11[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C35H54O10/c1-19(20(2)33(8,41)17-42-21(3)36)30(44-23(5)38)34(18-43-22(4)37)35(45-34)29(40)16-28-26-10-9-24-15-25(39)11-13-31(24,6)27(26)12-14-32(28,35)7/h19-20,24,26-30,40-41H,9-18H2,1-8H3/t19-,20-,24-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-/m0/s1

InChI Key

INZHZQBWXVTCHA-KLXOMANWSA-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
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-oxo-5-alpha-steroid
16-hydroxysteroid
16-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
Tricarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.76	ALOGPS
logP	2.99	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.25 m³·mol⁻¹	ChemAxon
Polarizability	68.74 Å³	ChemAxon
Number of Rings	5	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163060761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate (NP0161841)

MOL for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

3D MOL for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

3D SDF for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

3D-SDF for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

PDB for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

3D PDB for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

SMILES for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

INCHI for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

Structure for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)

3D Structure for NP0161841 ((1r,2s,3s,4s)-1-[(1r,2s,3's,3as,3br,5as,9as,9bs,11as)-3'-[(acetyloxy)methyl]-2-hydroxy-9a,11a-dimethyl-7-oxo-dodecahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl]-5-(acetyloxy)-4-hydroxy-2,3,4-trimethylpentyl acetate)