NP-MRD: Showing NP-Card for methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate (NP0313288)

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Record Information

Version

2.0

Created at

2022-09-11 10:43:45 UTC

Updated at

2022-09-11 10:43:46 UTC

NP-MRD ID

NP0313288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate

Description

Methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-2-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate is found in Polycalymma stuartii. Methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523402D          

 25 27  0  0  0  0            999 V2000
   -1.2312   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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 12  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.6379    1.3225    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.8810    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -0.0252    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.4066    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -0.5381   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5728   -1.4846   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.1994    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.6503    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.4388    0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9766    0.4459   -0.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8937   -0.0219   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    0.6961   -3.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.8053   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.7331   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    0.5415   -0.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2478    0.6333   -0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0362    1.4326   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    1.2647    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    2.5248    1.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.7361   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6443    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.4823    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.7610   -0.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2449   -1.7054   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.6642   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.7092    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    0.5005    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    2.1112    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -0.8771   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -1.9947   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -2.2759   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.4251    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.0189    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.0980    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -2.4119   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.1651    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.0202   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.4523   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    2.2820   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8237    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.6439   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.6023   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.0261   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.2281   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    2.5083   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.3905    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.5994    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    3.1737    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.5150    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.1129   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -2.6968    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.4972    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -1.0809    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.5335    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -1.1890   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -2.4232   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.3905   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.4757    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.0175   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 23  1  0
 23 24  1  6
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 10  1  0
 10 25  1  0
 10 11  1  6
 11 12  2  0
 25  5  1  0
 10  9  1  0
 15 23  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 22 53  1  0
 22 54  1  0
 21 51  1  0
 21 52  1  0
 20 49  1  0
 20 50  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 15 42  1  6
 14 40  1  0
 14 41  1  0
 13 38  1  0
 13 39  1  0
 25 58  1  0
 25 59  1  0
 11 37  1  0
M  END


  Mrv1533004251523402D          

 25 27  0  0  0  0            999 V2000
   -1.2312   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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 12  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0313288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2C3(C)CCCC(C)(CO)C3CCC2(C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-18(17(24)25-4)10-6-16-20(3)9-5-8-19(2,13-22)15(20)7-11-21(16,12-18)14-23/h14-16,22H,5-13H2,1-4H3

> <INCHI_KEY>
MBOSMWXAJBIOGH-UHFFFAOYSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.499

> <EXACT_MASS>
350.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.835204047534646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-2-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.5304297476666675

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592349852006762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2275050140336283

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
96.65039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -2.298  -0.354   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.119  -1.344   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.386  -2.860   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.833  -3.387   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.386  -4.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.171  -5.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.456  -6.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.636  -7.690   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   23                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    9   23   24                                             
CONECT   23   22    5                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-2-carboxylic acid	Generator

Chemical Formula

C₂₁H₃₄O₄

Average Mass

350.4990 Da

Monoisotopic Mass

350.24571 Da

IUPAC Name

methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-2-carboxylate

Traditional Name

methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2C3(C)CCCC(C)(CO)C3CCC2(C1)C=O

InChI Identifier

InChI=1S/C21H34O4/c1-18(17(24)25-4)10-6-16-20(3)9-5-8-19(2,13-22)15(20)7-11-21(16,12-18)14-23/h14-16,22H,5-13H2,1-4H3

InChI Key

MBOSMWXAJBIOGH-UHFFFAOYSA-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
Polycalymma stuartii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
Hydrophenanthrene
Phenanthrene
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
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	3.4	ALOGPS
logP	3.53	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.65 m³·mol⁻¹	ChemAxon
Polarizability	39.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

13820267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate (NP0313288)

MOL for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

3D MOL for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

3D SDF for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

3D-SDF for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

PDB for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

3D PDB for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

SMILES for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

INCHI for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

Structure for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)

3D Structure for NP0313288 (methyl 10a-formyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-2-carboxylate)