NP-MRD: Showing NP-Card for Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy (NP0013673)

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Record Information

Version

2.0

Created at

2021-01-05 22:58:20 UTC

Updated at

2021-07-15 17:15:08 UTC

NP-MRD ID

NP0013673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy

Provided By

NPAtlas

Description

Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy is found in Haddowia longipes. Based on a literature review very few articles have been published on (2S,5S,7R,11R,14R,15R,17S)-17-hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

 91 94  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042106583D          

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M  END
> <DATABASE_ID>
NP0013673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O7/c1-18(9-10-24(37)32(8,38)17-33)20-11-14-30(6)27-21(35)15-23-28(3,4)25(39-19(2)34)12-13-29(23,5)26(27)22(36)16-31(20,30)7/h18,20,22-25,33,36-38H,9-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
ATCQZFPOJSWSCB-JKPZYVNUSA-N

> <FORMULA>
C32H52O7

> <MOLECULAR_WEIGHT>
548.761

> <EXACT_MASS>
548.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.15456792223358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R,17S)-17-hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.0623547256666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.267933970286194

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.169878938479489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082974888615226

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
149.7962

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R,17S)-17-hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -9.1725    0.8658    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    1.2310    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6235    1.8000   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8960    0.9663    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920    1.2634   -0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9105    2.2795    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.7736    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.4594    0.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2170   -0.4505    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.4829   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.6691   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.7771   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.8435   -1.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -1.6816   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -0.1727   -0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2926    0.0231   -1.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5482   -0.0355   -2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -1.1560   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.8738   -0.7050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4848   -0.7240   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -2.1468   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.7930   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.2818   -0.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3737    0.1308    0.9256 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5379    1.6288    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.5879    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.2750   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -0.9650   -0.9411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4700   -2.3581   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -0.5731   -0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8286   -1.1405    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910   -1.1766   -0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    0.8828   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    1.6574    0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.1254    0.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6947   -0.1825    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.4597   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.6837    0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939    2.0813    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0692    0.3840    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4531    1.7474    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    0.1300    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    1.7509   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    2.9610   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    2.9481    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.8226    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.5298    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    0.2187    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -1.2905    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.6784    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.0582    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -2.1987   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.1366   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    0.8157   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -0.9725   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157    0.0710   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195   -0.7957   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -2.0256   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.4616    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.0929   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -1.6627   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.7185   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.9584   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -2.5739    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -2.2670   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -2.2137    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    0.1321   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.1504    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    2.0934    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    1.9208    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    2.0989   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -1.6674    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -0.2376    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.6257   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    0.8317   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -0.7043   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -2.6246   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.9200    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -0.3612    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353   -1.6044    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304   -0.5625   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3146   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    0.9783    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    1.9309    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.6022    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.3617    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -1.1426    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5114   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    2.3265    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.5413   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    3.0162    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 11 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 16  5  1  0
 35 19  1  0
 15  8  1  0
 38 10  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.172   0.866   1.466  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.225   1.231   0.387  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.624   1.800  -0.657  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.896   0.966   0.484  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.892   1.263  -0.473  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.910   2.280   0.010  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714   1.774   0.729  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.175   0.459   0.302  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.217  -0.451   1.546  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.718   0.483  -0.028  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.227  -0.669  -0.509  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.096  -1.777  -0.866  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.601  -2.844  -1.286  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.576  -1.682  -0.747  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.862  -0.173  -0.862  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.293   0.023  -1.057  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.548  -0.036  -2.583  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.165  -1.156  -0.593  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.205  -0.874  -0.705  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.485  -0.724  -2.178  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.796  -2.147  -0.246  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.271  -1.793  -0.131  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.382  -0.282  -0.149  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.374   0.131   0.926  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.538   1.629   0.954  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.692  -0.588   0.682  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.301  -0.275  -0.647  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.583  -0.965  -0.941  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.470  -2.358  -0.933  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.786  -0.573  -0.166  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.829  -1.141   1.238  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.891  -1.177  -0.844  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.095   0.883  -0.103  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.143   1.657   0.544  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.973   0.125   0.156  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.695  -0.183   1.592  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.548   1.460  -0.297  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.892   1.684   0.158  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.794   2.081   1.496  0.00  0.00           O+0
HETATM   40  H   UNK     0     -10.069   0.384   0.987  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.453   1.747   2.079  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.697   0.130   2.124  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.481   1.751  -1.284  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.595   2.961  -0.821  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.479   2.948   0.696  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.907   1.823   1.841  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.907   2.530   0.614  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.803   0.219   2.363  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.534  -1.291   1.493  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.234  -0.678   1.857  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.941  -2.058   0.231  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.048  -2.199  -1.607  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.297   0.137  -1.788  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.946   0.816  -2.988  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.116  -0.973  -2.967  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.616   0.071  -2.787  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.220  -0.796  -0.767  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.053  -2.026  -1.276  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.979  -1.462   0.421  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.111   0.093  -2.656  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.057  -1.663  -2.646  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.533  -0.719  -2.463  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.707  -2.958  -1.026  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.383  -2.574   0.672  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.865  -2.267  -0.940  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.622  -2.214   0.823  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.761   0.132  -1.096  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.006  -0.150   1.940  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.837   2.093   1.710  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.548   1.921   1.366  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.486   2.099  -0.032  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.579  -1.667   0.767  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.391  -0.238   1.473  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.581  -0.626  -1.463  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.474   0.832  -0.799  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.826  -0.704  -2.027  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.912  -2.625  -1.703  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.061  -1.920   1.367  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.692  -0.361   2.011  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.835  -1.604   1.446  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.130  -0.563  -1.590  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.386   1.315  -1.085  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.030   0.978   0.525  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.398   1.931   1.448  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.057   0.602   2.288  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.350  -0.362   1.839  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.231  -1.143   1.851  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.630   1.511  -1.402  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.106   2.326   0.085  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.225   2.541  -0.502  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.521   3.016   1.523  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   10   15                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   11   38                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   51   52                                             
CONECT   15   14   16    8   53                                             
CONECT   16   15   17   18    5                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   57   58   59                                             
CONECT   19   11   20   21   35                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   35   67                                             
CONECT   24   23   25   26   68                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   72   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   30   76                                             
CONECT   29   28   77                                                       
CONECT   30   28   31   32   33                                             
CONECT   31   30   78   79   80                                             
CONECT   32   30   81                                                       
CONECT   33   30   34   82   83                                             
CONECT   34   33   84                                                       
CONECT   35   23   36   37   19                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   38   88   89                                             
CONECT   38   37   39   10   90                                             
CONECT   39   38   91                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
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 12 13  2  0
 12 14  1  0
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 16 18  1  0
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 19 20  1  6
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 16  5  1  0
 35 19  1  0
 15  8  1  0
 38 10  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5S,7R,11R,14R,15R,17S)-17-Hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid	Generator
Lanosta-8-en-7-oxo-3b-acetyloxy-11b,24,25,26-tetrahydroxy	Generator
Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy	Generator

Chemical Formula

C₃₂H₅₂O₇

Average Mass

548.7610 Da

Monoisotopic Mass

548.37130 Da

IUPAC Name

(2S,5S,7R,11R,14R,15R,17S)-17-hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

Traditional Name

(2S,5S,7R,11R,14R,15R,17S)-17-hydroxy-2,6,6,11,15-pentamethyl-9-oxo-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(O)C(C)(O)CO)[C@H]1CC[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C32H52O7/c1-18(9-10-24(37)32(8,38)17-33)20-11-14-30(6)27-21(35)15-23-28(3,4)25(39-19(2)34)12-13-29(23,5)26(27)22(36)16-31(20,30)7/h18,20,22-25,33,36-38H,9-17H2,1-8H3/t18-,20-,22+,23+,24?,25+,29+,30+,31-,32?/m1/s1

InChI Key

ATCQZFPOJSWSCB-JKPZYVNUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Haddowia longipes	NPAtlas	25577284

Chemical Taxonomy

Classification

Not classified

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	4.04	ALOGPS
logP	3.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.8 m³·mol⁻¹	ChemAxon
Polarizability	63.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007359

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy (NP0013673)

MOL for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

3D MOL for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

3D SDF for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

3D-SDF for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

PDB for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

3D PDB for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

SMILES for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

INCHI for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

Structure for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)

3D Structure for NP0013673 (Lanosta-8-en-7-oxo-3β-acetyloxy-11β,24,25,26-tetrahydroxy)