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Showing NP-Card for 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione (NP0335211)

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Record Information
Version2.0
Created at2024-09-11 00:34:08 UTC
Updated at2024-09-11 00:34:08 UTC
NP-MRD IDNP0335211
Secondary Accession NumbersNone
Natural Product Identification
Common Name17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione
Description17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione 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 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)


  Mrv2104 05262303062D          

 34 38  0  0  0  0            999 V2000
   -1.4952   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -3.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 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  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
Download

3D MOL for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)

Download
3D SDF for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)

  Mrv2104 05262303062D          

 34 38  0  0  0  0            999 V2000
   -1.4952   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -3.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 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  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-22,30H,7-16H2,1-6H3

> <INCHI_KEY>
DVXXYXKKUSGEIB-UHFFFAOYNA-N

> <FORMULA>
C29H42O5

> <MOLECULAR_WEIGHT>
470.65

> <EXACT_MASS>
470.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19013330354807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-5'-propanoyl-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione

> <JCHEM_LOGP>
4.626687445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.299579713589857

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.954438577425483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8187196683087237

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
130.71229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-5'-propanoyl-2,4,5,5a,8,9,10,11-octahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)
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PDB for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)
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      -2.791  -3.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.456  -3.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.125  -3.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.125  -1.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.456  -0.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.456   0.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.125   1.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.210   0.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.822   2.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.579   0.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.675   1.322   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.138   1.799   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.138   3.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.675   3.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.770   2.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.682   3.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.791   0.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.791  -1.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.123  -0.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.458  -1.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.458  -3.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.792  -3.773   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.114  -4.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.123  -3.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.135  -4.953   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.661  -6.401   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.372  -2.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.210  -0.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.675  -1.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.150  -2.633   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.818   6.401   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.224   5.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.386   4.243   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.792   3.616   0.000  0.00  0.00           O+0
CONECT    1    2   18   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   28                                             
CONECT    9    8                                                            
CONECT   10   11   29                                                       
CONECT   11    8   10   12   15                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1    5   17   19                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   21   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    4    8   27   29                                             
CONECT   29   10   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33                                                       
CONECT   33   13   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

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3D PDB for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)
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SMILES for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1
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INCHI for NP0335211 (17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione)
InChI=1/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-22,30H,7-16H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC29H42O5
Average Mass470.6500 Da
Monoisotopic Mass470.30322 Da
IUPAC Name6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-5'-propanoyl-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione
Traditional Name6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-5'-propanoyl-2,4,5,5a,8,9,10,11-octahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-3,7-dione
CAS Registry NumberNot Available
SMILES
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1
InChI Identifier
InChI=1/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-22,30H,7-16H2,1-6H3
InChI KeyDVXXYXKKUSGEIB-UHFFFAOYNA-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
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  • 3-oxosteroid
    • 

  • 15-oxosteroid
    • 

  • Oxosteroid
    • 

  • Steroid
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  • Tetrahydrofuran
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP4.63ChemAxon
pKa (Strongest Acidic)14.95ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity130.71 m³·mol⁻¹ChemAxon
Polarizability54.19 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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