Np mrd loader

Showing NP-Card for 3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid (NP0335532)

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Record Information
Version2.0
Created at2024-09-11 02:02:27 UTC
Updated at2024-09-11 02:02:28 UTC
NP-MRD IDNP0335532
Secondary Accession NumbersNone
Natural Product Identification
Common Name3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid
Description3A,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)


  Mrv2104 05262304342D          

 45 48  0  0  0  0            999 V2000
   -4.2690   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
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  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
Download

3D MOL for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)

Download
3D SDF for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)

  Mrv2104 05262304342D          

 45 48  0  0  0  0            999 V2000
   -4.2690   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 45  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

> <INCHI_KEY>
CJPRYGHXZADIKU-YBFXNURJNA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.819

> <EXACT_MASS>
630.376783319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74156125922778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[3,7-bis(acetyloxy)-4-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
4.4513544199999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.573591840515482

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2239508430768264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853109289670208

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
168.33990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[3,7-bis(acetyloxy)-4-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)
Download
PDB for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.969  -3.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.789  -2.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.936  -1.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.756  -0.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.279  -1.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.099  -0.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.623  -0.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.885  -1.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.589  -2.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.475  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.951  -1.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.837  -2.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.312  -2.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.050  -1.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.459  -0.074   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.984  -0.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.394   1.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.917   1.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885   0.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.737   0.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.623   1.844   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.771   3.321   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.032   4.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.737   3.763   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.099   1.254   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.427  -2.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.444  -3.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.214  -2.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.508  -2.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.148   1.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.935   0.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.459   1.549   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.903   1.107   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.789   2.582   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.165   3.468   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.821  -5.385   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.494  -5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.002  -6.271   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.770   3.173   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.674  -1.844   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.411  -3.172   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.787  -4.205   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.444  -4.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.001   6.271   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.821   4.206   0.000  0.00  0.00           C+0
CONECT    1    2   27   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   20   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   29                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16   31   32                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   10   18   20                                                  
CONECT   20    7   19   21   30                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23                                                            
CONECT   25    6   21                                                       
CONECT   26    5                                                            
CONECT   27    1                                                            
CONECT   28    7                                                            
CONECT   29   11                                                            
CONECT   30   20                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34                                                            
CONECT   36    1   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   18                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   23                                                            
CONECT   45   34                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)
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SMILES for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O
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INCHI for NP0335532 (3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid)
InChI=1/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+
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Synonyms
ValueSource
3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-OateGenerator
Chemical FormulaC36H54O9
Average Mass630.8190 Da
Monoisotopic Mass630.37678 Da
IUPAC Name(2E)-5-(acetyloxy)-6-[3,7-bis(acetyloxy)-4-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
Traditional Name(2E)-5-(acetyloxy)-6-[3,7-bis(acetyloxy)-4-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O
InChI Identifier
InChI=1/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+
InChI KeyCJPRYGHXZADIKU-YBFXNURJNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Monohydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid ester
    • 

  • Steroid acid
    • 

  • Hydroxysteroid
    • 

  • 7-hydroxysteroid
    • 

  • Steroid
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.45ChemAxon
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136.43 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity168.34 m³·mol⁻¹ChemAxon
Polarizability69.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available