NP-MRD: Showing NP-Card for 5-Olefin phenylpyropene A (NP0015113)

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Record Information

Version

2.0

Created at

2021-01-06 00:13:35 UTC

Updated at

2021-07-15 17:19:04 UTC

NP-MRD ID

NP0015113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Olefin phenylpyropene A

Provided By

NPAtlas

Description

5-Olefin phenylpyropene A belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 5-Olefin phenylpyropene A is found in Neosartorya. 5-Olefin phenylpyropene A was first documented in 2016 (PMID: 26771621). Based on a literature review very few articles have been published on 5-Olefin phenylpyropene A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.2463   -1.8461    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.1134   -1.2875 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
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41  6  1  0
 41 15  1  0
 33 17  1  0
 30 19  1  0
 28 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
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 14 56  1  0
 14 57  1  0
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 21 62  1  0
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 28 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  6
 38 72  1  0
 38 73  1  0
 38 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  6
M  END


  Mrv1652307042107093D          

 77 81  0  0  0  0            999 V2000
   -4.1009   -4.1916   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -2.7151   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2909   -2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.7710   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.4000   -1.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2990    0.4740   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    0.0881    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    1.8835   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3395    2.4771    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.9241    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    3.5331    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    2.8073   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.7781   -1.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1347    2.2405   -1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9386    1.2981    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2175    2.0154    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    0.8061    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.7180   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    1.4044   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.0776    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.2576    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.7105   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    0.4361   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.4629   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    1.2486   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -0.0420   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.1017   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -0.8431    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.9814   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    2.3348   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    3.5553   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.8498    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.5498    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7705   -0.6374    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.5808    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -2.8330    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -4.0371    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -5.3453    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -4.0330   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.0401    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8440    0.1479   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9247   -4.6763   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -4.5388   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -4.4390   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.1879   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.1116   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7093    3.2078   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    3.7342   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    3.0608   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.5874   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.3830    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    1.4128    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.9513    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    2.7919   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.2923    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    2.4987   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    2.0784   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -0.2005   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -2.1209    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.6845    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5915    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.6065    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.2140    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5662   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.2492    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -5.8891    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -5.9811    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7237    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.8461    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.1134   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  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  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 41  6  1  0  0  0  0
 41 15  1  0  0  0  0
 33 17  1  0  0  0  0
 30 19  1  0  0  0  0
 28 23  1  0  0  0  0
  1 42  1  0  0  0  0
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  1 44  1  0  0  0  0
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  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
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  7 49  1  0  0  0  0
  8 50  1  6  0  0  0
 11 51  1  0  0  0  0
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 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  6  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0015113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C2=C(C([H])=C3[C@@](O2)(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O9/c1-18(33)37-17-31(5)25-16-28(39-20(3)35)32(6)26(30(25,4)13-12-27(31)38-19(2)34)14-22-24(41-32)15-23(40-29(22)36)21-10-8-7-9-11-21/h7-11,14-15,25,27-28H,12-13,16-17H2,1-6H3/t25-,27+,28+,30+,31+,32+/m1/s1

> <INCHI_KEY>
SJMDSTIELKWUKQ-NLACPVPWSA-N

> <FORMULA>
C32H36O9

> <MOLECULAR_WEIGHT>
564.631

> <EXACT_MASS>
564.235932739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.718900455832774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS)-6,9-bis(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a-decahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
2.985644421666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91654650178647

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
149.37500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS)-6,9-bis(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11-hexahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.1009   -4.1916   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -2.7151   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2909   -2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.7710   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.4000   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.4740   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    0.0881    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    1.8835   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3395    2.4771    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.9241    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    3.5331    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    2.8073   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.7781   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2405   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.2981    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2175    2.0154    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    0.8061    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.7180   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    1.4044   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.0776    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.2576    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.7105   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    0.4361   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.4629   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    1.2486   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -0.0420   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.1017   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -0.8431    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.9814   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    2.3348   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    3.5553   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.8498    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.5498    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7705   -0.6374    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.5808    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -2.8330    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -4.0371    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -5.3453    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -4.0330   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.0401    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.1479   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9247   -4.6763   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -4.5388   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -4.4390   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.1879   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.1116   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.5235    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -0.5626    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.9674    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    1.9082   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    4.3921    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    3.9885    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487    2.8450    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    3.2078   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    3.7342   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    3.0608   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.5874   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.3830    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    1.4128    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.9513    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    2.7919   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.2923    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    2.4987   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    2.0784   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -0.2005   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -2.1209    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.6845    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5915    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.6065    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.2140    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5662   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.2492    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -5.8891    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -5.9811    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7237    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.8461    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.1134   -1.2875 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
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41  6  1  0
 41 15  1  0
 33 17  1  0
 30 19  1  0
 28 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  6
 38 72  1  0
 38 73  1  0
 38 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  6
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      -4.101  -4.192  -1.710  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.258  -2.715  -1.954  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.859  -2.291  -2.974  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.751  -1.771  -1.075  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.922  -0.400  -1.344  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.299   0.474  -0.265  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.017   0.088   1.035  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.618   1.884  -0.659  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.340   2.477   0.433  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.626   2.924   0.366  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.333   3.533   1.525  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.233   2.807  -0.743  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.513   2.778  -1.011  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.135   2.240  -1.071  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.939   1.298   0.130  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.218   2.015   1.387  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.477   0.806   0.152  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.414   1.718  -0.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.834   1.404  -0.081  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.166   0.078   0.077  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.511  -0.258   0.060  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.462   0.711  -0.110  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.902   0.436  -0.139  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.778   1.463  -0.315  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.133   1.249  -0.348  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.585  -0.042  -0.197  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.723  -1.102  -0.017  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.344  -0.843   0.011  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.077   1.981  -0.258  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.826   2.335  -0.248  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.513   3.555  -0.393  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.171  -0.850   0.241  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.861  -0.550   0.525  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.771  -0.637   2.081  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.157  -1.581   0.065  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.004  -2.833   0.659  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.075  -4.037   0.016  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.247  -5.345   0.697  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.012  -4.033  -1.241  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.507  -1.040   0.596  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.844   0.148  -0.215  0.00  0.00           C+0
HETATM   42  H   UNK     0      -4.925  -4.676  -2.274  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.142  -4.539  -2.107  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.268  -4.439  -0.645  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.030  -0.188  -1.359  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.569  -0.112  -2.354  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.342  -0.524   1.702  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.898  -0.563   0.852  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.403   0.967   1.584  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.387   1.908  -1.496  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.685   4.392   1.865  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.283   3.989   1.196  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.449   2.845   2.371  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.709   3.208  -2.054  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.489   3.734  -0.401  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.432   3.061  -1.116  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.057   1.587  -1.991  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.244   2.383   1.825  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.740   1.413   2.143  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.815   2.951   1.297  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.194   2.792  -0.180  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.761  -1.292   0.184  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.434   2.499  -0.438  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.821   2.078  -0.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.673  -0.201  -0.224  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.091  -2.121   0.102  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.681  -1.685   0.154  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.812  -0.592   2.519  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.349  -1.607   2.396  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.251   0.214   2.491  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.233  -1.566  -1.026  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.762  -5.249   1.667  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.712  -5.889   0.826  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.888  -5.981   0.051  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.295  -0.724   1.634  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.246  -1.846   0.636  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.558  -0.113  -1.288  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45   46                                             
CONECT    6    5    7    8   41                                             
CONECT    7    6   47   48   49                                             
CONECT    8    6    9   13   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   51   52   53                                             
CONECT   12   10                                                            
CONECT   13    8   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   17   41                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   18   33                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   63                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   23   67                                                  
CONECT   29   22   30                                                       
CONECT   30   29   31   19                                                  
CONECT   31   30                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   35   17                                             
CONECT   34   33   68   69   70                                             
CONECT   35   33   36   40   71                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   72   73   74                                             
CONECT   39   37                                                            
CONECT   40   35   41   75   76                                             
CONECT   41   40    6   15   77                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -4.1009   -4.1916   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -2.7151   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2909   -2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.7710   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.4000   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.4740   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    0.0881    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    1.8835   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3395    2.4771    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.9241    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    3.5331    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    2.8073   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.7781   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2405   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.2981    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2175    2.0154    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    0.8061    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.7180   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    1.4044   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.0776    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.2576    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.7105   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    0.4361   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.4629   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    1.2486   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -0.0420   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.1017   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -0.8431    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.9814   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    2.3348   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    3.5553   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.8498    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.5498    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7705   -0.6374    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.5808    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -2.8330    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -4.0371    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -5.3453    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -4.0330   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.0401    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.1479   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9247   -4.6763   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -4.5388   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -4.4390   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.1879   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.1116   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.5235    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -0.5626    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.9674    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    1.9082   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    4.3921    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    3.9885    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487    2.8450    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    3.2078   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    3.7342   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    3.0608   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.5874   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.3830    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    1.4128    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.9513    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    2.7919   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.2923    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    2.4987   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    2.0784   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -0.2005   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -2.1209    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.6845    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5915    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.6065    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.2140    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5662   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.2492    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -5.8891    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -5.9811    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7237    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.8461    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.1134   -1.2875 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
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41  6  1  0
 41 15  1  0
 33 17  1  0
 30 19  1  0
 28 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
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 28 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  6
 38 72  1  0
 38 73  1  0
 38 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(5AS,6S,7ar,8R,9S,11as)-6,9-bis(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a-decahydro-2,5-dioxatetraphen-8-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₃₆O₉

Average Mass

564.6310 Da

Monoisotopic Mass

564.23593 Da

IUPAC Name

[(5aS,6S,7aR,8R,9S,11aS)-6,9-bis(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a-decahydro-2,5-dioxatetraphen-8-yl]methyl acetate

Traditional Name

[(5aS,6S,7aR,8R,9S,11aS)-6,9-bis(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11-hexahydro-2,5-dioxatetraphen-8-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)OC3=C(C=C21)C(=O)OC(=C3)C1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C32H36O9/c1-18(33)37-17-31(5)25-16-28(39-20(3)35)32(6)26(30(25,4)13-12-27(31)38-19(2)34)14-22-24(41-32)15-23(40-29(22)36)21-10-8-7-9-11-21/h7-11,14-15,25,27-28H,12-13,16-17H2,1-6H3/t25-,27+,28+,30+,31+,32+/m1/s1

InChI Key

SJMDSTIELKWUKQ-NLACPVPWSA-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
Neosartorya	NPAtlas	26771621

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.89	ALOGPS
logP	2.99	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.38 m³·mol⁻¹	ChemAxon
Polarizability	60.72 Å³	ChemAxon
Number of Rings	5	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

NPA023053

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58196493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lan WJ, Fu SJ, Xu MY, Liang WL, Lam CK, Zhong GH, Xu J, Yang DP, Li HJ: Five New Cytotoxic Metabolites from the Marine Fungus Neosartorya pseudofischeri. Mar Drugs. 2016 Jan 13;14(1):18. doi: 10.3390/md14010018. [PubMed:26771621 ]

Showing NP-Card for 5-Olefin phenylpyropene A (NP0015113)

MOL for NP0015113 (5-Olefin phenylpyropene A)

3D MOL for NP0015113 (5-Olefin phenylpyropene A)

3D SDF for NP0015113 (5-Olefin phenylpyropene A)

3D-SDF for NP0015113 (5-Olefin phenylpyropene A)

PDB for NP0015113 (5-Olefin phenylpyropene A)

3D PDB for NP0015113 (5-Olefin phenylpyropene A)

SMILES for NP0015113 (5-Olefin phenylpyropene A)

INCHI for NP0015113 (5-Olefin phenylpyropene A)

Structure for NP0015113 (5-Olefin phenylpyropene A)

3D Structure for NP0015113 (5-Olefin phenylpyropene A)