NP-MRD: Showing NP-Card for 3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol (NP0033596)

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Record Information

Version

2.0

Created at

2021-06-20 17:34:24 UTC

Updated at

2021-06-30 00:03:28 UTC

NP-MRD ID

NP0033596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL464689 belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol is found in Vladimiria muliensis. 3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol was first documented in 2008 (Chen, J. -J., et al.). Based on a literature review very few articles have been published on CHEMBL464689.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119343D          

 91 95  0  0  0  0            999 V2000
   -3.7576   -0.9635    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -0.8296    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.6260    1.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2613    0.8660    2.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8075    1.7454    1.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779    1.6336   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    3.2693    1.4731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0019    3.8934    2.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8609    4.2038    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    5.1397    1.2595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0222    5.3660    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    5.0224   -0.2409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8203    4.8085   -0.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1005    4.2069    0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7441    5.3884    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.5062   -0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0763    2.0552   -0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5805    1.1571    0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6833    1.1767    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.3614    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3556   -2.7411    0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5153   -3.2123    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -3.4348    0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7106   -4.9305    0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825   -5.2138   -0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1497   -6.6421   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -7.2248   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -8.6970   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4411   -0.8930   -0.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4108    5.0177    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    6.0405    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    4.0821   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    3.5334    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.6947   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.0199   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.9346    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.4392    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.1457    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -2.7323    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8147   -9.1507   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3090   -4.9980   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -4.4484   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -4.0782   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -5.7500   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -2.6292   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0297   -0.5086   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 14  1  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.7576   -0.9635    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -0.8296    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.6260    1.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3000    3.5062   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119343D          

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M  END
> <DATABASE_ID>
NP0033596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(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@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O4/c1-19-11-13-30(6)15-16-32(8)26-22(35)17-24-29(4,5)25(37-21(3)34)12-14-31(24,7)27(26)23(36-10)18-33(32,9)28(30)20(19)2/h19-20,22-25,28,35H,11-18H2,1-10H3/t19-,20+,22-,23-,24+,25+,28-,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
AXZFKPQAVZNDCR-GPIMIAOPSA-N

> <FORMULA>
C33H54O4

> <MOLECULAR_WEIGHT>
514.791

> <EXACT_MASS>
514.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
61.69986364013438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6R,6bS,8aR,11R,12S,12aR,12bS,14R,14bS)-6-hydroxy-14-methoxy-4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.969084766

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.563404448270777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.989766894326361

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
148.64790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6R,6bS,8aR,11R,12S,12aR,12bS,14R,14bS)-6-hydroxy-14-methoxy-4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.7576   -0.9635    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -0.8296    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.6260    1.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2613    0.8660    2.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.7454    1.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779    1.6336   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    3.2693    1.4731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0019    3.8934    2.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8609    4.2038    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    5.1397    1.2595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0222    5.3660    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    5.0224   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    4.8085   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    4.2069    0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7441    5.3884    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.5062   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    2.0552   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.1571    0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6833    1.1767    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.3614    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -1.1785    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.7411    0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5153   -3.2123    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -3.4348    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -4.9305    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -5.2138   -0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1497   -6.6421   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -7.2248   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -8.6970   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -6.6501   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -4.6231   -1.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3283   -5.4818   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -4.7266   -2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.1047   -0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6062   -2.4102   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.8930   -0.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0023   -0.4710   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.7774    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.2028    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.0324    2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.1970    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.2468    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.9588    3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    2.3080   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.6383   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    1.8510    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.2047    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    3.1411    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    3.3133    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    4.9909    3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    4.5302    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    6.0403    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    5.5485    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    4.5015    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    6.2403    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    4.2018   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    5.9230   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    5.7749   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    4.1958   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    6.0195    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    5.0177    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    6.0405    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    4.0821   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    3.5334    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.6947   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.0199   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.9346    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.4392    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.1457    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -2.7323    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -2.9708    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -4.2877    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -3.3138    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.9657    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -5.3281    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -5.4752    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -4.7542   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -9.1566   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -8.8716   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -9.1507   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -6.4463   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -5.7223    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -4.9980   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -4.4484   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -4.0782   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -5.7500   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -2.6292   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -2.7310   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.6743   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -0.4682   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.5086   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 14  1  0
 34 35  1  0
 35 36  1  0
 36 20  1  0
 21 20  2  0
 31 34  1  0
 22 24  1  0
  7  8  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10  8  1  0
 22 34  1  0
 26 27  1  0
 27 28  1  0
 21  3  1  0
 28 29  1  0
 20 18  1  0
 28 30  2  0
  5  4  1  0
 31 32  1  1
  4  3  1  0
 36 37  1  0
  5 18  1  0
  3  2  1  0
 25 26  1  0
  5  6  1  6
 25 24  1  0
 10 11  1  0
 26 31  1  0
 31 33  1  0
 22 21  1  0
 22 23  1  1
  5  7  1  0
  8  9  1  0
 18 17  1  0
 14 15  1  1
 17 16  1  0
 18 19  1  1
 16 14  1  0
  2  1  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 24 73  1  0
 24 74  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  1
  4 42  1  0
  4 43  1  0
  3 41  1  1
 17 65  1  0
 17 66  1  0
 16 63  1  0
 16 64  1  0
  7 47  1  1
 13 58  1  0
 13 59  1  0
 12 56  1  0
 12 57  1  0
 10 52  1  1
  8 48  1  1
 29 78  1  0
 29 79  1  0
 29 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 37 91  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.758  -0.964   2.302  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.739  -0.830   1.319  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.424  -0.626   1.860  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.261   0.866   2.208  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.808   1.745   1.006  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.878   1.634  -0.122  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.658   3.269   1.473  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002   3.893   2.018  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.861   4.204   3.521  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.523   5.140   1.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.022   5.366   1.510  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.281   5.022  -0.241  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.820   4.809  -0.625  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.101   4.207   0.468  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.744   5.388   1.256  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.300   3.506  -0.227  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.076   2.055  -0.649  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.581   1.157   0.517  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.683   1.177   1.627  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.455  -0.361   0.176  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.417  -1.179   0.839  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.356  -2.741   0.677  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.515  -3.212   1.872  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.738  -3.435   0.778  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.711  -4.931   0.481  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.183  -5.214  -0.923  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.150  -6.642  -1.132  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.308  -7.225  -1.545  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.098  -8.697  -1.726  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.368  -6.650  -1.742  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.241  -4.623  -1.157  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.328  -5.482  -0.475  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.523  -4.727  -2.685  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.248  -3.105  -0.731  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.606  -2.410  -0.902  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.441  -0.893  -0.850  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.002  -0.471  -2.143  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.528  -1.777   2.996  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.693  -1.203   1.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.902  -0.032   2.855  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.328  -1.197   2.791  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.200   1.247   2.618  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.538   0.959   3.027  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.684   2.308  -0.953  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.923   0.638  -0.572  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.884   1.851   0.249  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.002   3.205   2.349  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.793   3.141   1.953  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.546   3.313   4.075  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.121   4.991   3.697  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.810   4.530   3.956  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.018   6.040   1.623  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.230   5.548   2.568  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.614   4.502   1.191  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.379   6.240   0.955  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.887   4.202  -0.643  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.647   5.923  -0.751  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.409   5.775  -0.948  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.799   4.196  -1.534  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.348   6.019   0.593  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.411   5.018   2.044  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.016   6.040   1.737  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.604   4.082  -1.113  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.179   3.533   0.429  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.037   1.695  -1.035  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.388   2.020  -1.499  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.667   0.935   1.205  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.499   0.439   2.417  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.788   2.146   2.120  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.499  -2.732   1.888  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.038  -2.971   2.829  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.676  -4.288   1.891  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.157  -3.314   1.783  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.439  -2.966   0.075  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.729  -5.328   0.576  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.129  -5.475   1.232  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.864  -4.754  -1.653  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.030  -9.157  -2.068  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.327  -8.872  -2.480  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.815  -9.151  -0.773  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.445  -6.446  -0.985  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.093  -5.722   0.562  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.309  -4.998  -0.502  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.552  -4.448  -2.933  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.149  -4.078  -3.258  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.378  -5.750  -3.051  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.433  -2.629  -1.458  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.308  -2.731  -0.125  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.063  -2.674  -1.861  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.437  -0.468  -0.688  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.030  -0.509  -2.140  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3   21    4    2   41                                             
CONECT    4    5    3   42   43                                             
CONECT    5    4   18    6    7                                             
CONECT    6    5   44   45   46                                             
CONECT    7   14    8    5   47                                             
CONECT    8    7   10    9   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10   12    8   11   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   13   10   56   57                                             
CONECT   13   14   12   58   59                                             
CONECT   14    7   13   15   16                                             
CONECT   15   14   60   61   62                                             
CONECT   16   17   14   63   64                                             
CONECT   17   18   16   65   66                                             
CONECT   18   20    5   17   19                                             
CONECT   19   18   67   68   69                                             
CONECT   20   36   21   18                                                  
CONECT   21   20    3   22                                                  
CONECT   22   24   34   21   23                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   73   74                                             
CONECT   25   26   24   75   76                                             
CONECT   26   27   25   31   77                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28                                                            
CONECT   31   34   32   26   33                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   84   85   86                                             
CONECT   34   35   31   22   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   35   20   37   90                                             
CONECT   37   36   91                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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 22 21  1  0
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  8  9  1  0
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 12 57  1  0
 10 52  1  1
  8 48  1  1
 29 78  1  0
 29 79  1  0
 29 80  1  0
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 32 82  1  0
 32 83  1  0
 37 91  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S,4AR,6R,6BS,8ar,11R,12S,12ar,12BS,14R,14BS)-6-hydroxy-14-methoxy-4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₄

Average Mass

514.7910 Da

Monoisotopic Mass

514.40221 Da

IUPAC Name

(3S,4aR,6R,6bS,8aR,11R,12S,12aR,12bS,14R,14bS)-6-hydroxy-14-methoxy-4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6R,6bS,8aR,11R,12S,12aR,12bS,14R,14bS)-6-hydroxy-14-methoxy-4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C([C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(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@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C33H54O4/c1-19-11-13-30(6)15-16-32(8)26-22(35)17-24-29(4,5)25(37-21(3)34)12-14-31(24,7)27(26)23(36-10)18-33(32,9)28(30)20(19)2/h19-20,22-25,28,35H,11-18H2,1-10H3/t19-,20+,22-,23-,24+,25+,28-,30-,31+,32-,33+/m1/s1

InChI Key

AXZFKPQAVZNDCR-GPIMIAOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vladimiria muliensis	JEOL database	Chen, J. -J., et al, J. Nat. Prod. 71, 547 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.11	ALOGPS
logP	5.97	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.65 m³·mol⁻¹	ChemAxon
Polarizability	61.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

23340649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, J. -J., et al. (2008). Chen, J. -J., et al, J. Nat. Prod. 71, 547 (2008) . J. Nat. Prod..

Showing NP-Card for 3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol (NP0033596)

MOL for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

3D MOL for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

3D SDF for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

3D-SDF for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

PDB for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

3D PDB for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

SMILES for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

INCHI for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

Structure for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)

3D Structure for NP0033596 (3beta-acetoxyl-11alpha-methoxybauer-8-en-7alpha-ol)