NP-MRD: Showing NP-Card for 7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate (NP0160888)

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Record Information

Version

2.0

Created at

2022-09-02 18:56:34 UTC

Updated at

2022-09-02 18:56:35 UTC

NP-MRD ID

NP0160888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate

Description

2,3,4-Tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}octyl 2-phenylacetate belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. Based on a literature review very few articles have been published on 2,3,4-tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}octyl 2-phenylacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220562D          

 57 62  0  0  0  0            999 V2000
    3.3309   -3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -4.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -4.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -4.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -3.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -7.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -5.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611   -7.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -4.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -4.5485    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 48 53  1  0  0  0  0
 42 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    5.3086   -1.3099    5.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -0.6062    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.4295    4.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.1356    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.4404    1.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6391   -1.4208    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -1.3682    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -1.1905   -0.7249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265    0.1173   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -1.5872   -1.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680   -2.9977   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.9492   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.8263   -1.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1708   -2.4038   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.3110   -0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4180   -2.2171   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -1.7625   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.4886   -1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3717    0.0314   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2068    0.5339   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -1.1940    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738   -0.7836    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458    0.2888    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2552    2.4403    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0708    2.1313    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.9626    0.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2293    2.0600    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    1.9045   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5230    0.6469    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.9771   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.2545   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.8029   -1.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6752    0.0367    1.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6305    0.8103    1.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.1513    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    2.8897    2.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    2.7566    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -0.9669    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1783   -0.2814   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    0.3491   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380    1.0248   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492    1.0941   -2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4193    1.6490   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3212    2.3178   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3689    1.6197   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500    2.2062   -2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0615    3.5173   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    4.2306   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2323    0.4089    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.6625    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -2.4796    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8681   -0.4640    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -1.9711   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.8402   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    0.0754   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.5980   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.5398   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -3.6513   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -3.4893   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -3.9114   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -2.7330    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2278   -0.6011   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3642    0.6845    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2865    2.0470    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8020    2.7999   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4379    1.4590    3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0234    2.3934    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022220562D          

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M  END
> <DATABASE_ID>
NP0160888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(OC(C)=O)C(OC(C)=O)C(COC(=O)CC1=CC=CC=C1)OC(C)=O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3

> <INCHI_KEY>
PNPDJAKSSVKOSU-UHFFFAOYSA-N

> <FORMULA>
C49H74O8

> <MOLECULAR_WEIGHT>
791.123

> <EXACT_MASS>
790.538369343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.08432440888255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}octyl 2-phenylacetate

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
10.186798707333333

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.428794926877282

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
219.9614

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}octyl phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.218  -6.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.218  -7.721   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.884  -8.491   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.551  -8.491   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.551 -10.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.218 -10.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.884 -10.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.550 -10.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.550 -12.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.217 -10.031   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.810 -10.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.221  -9.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.549  -8.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.982  -8.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.056  -8.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.086  -7.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.610  -5.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.104  -5.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.134  -4.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.073  -6.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.433  -6.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.909  -4.929   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.878  -3.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.354  -2.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.385  -3.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.861  -2.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.336  -0.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.306   0.609   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.800   0.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.746   1.828   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.725   0.503   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.324  -1.176   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.183  -1.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.658  -2.961   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.628  -4.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.035  -3.479   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.885 -10.801   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.885 -12.341   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.551 -13.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.551 -14.651   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.218 -12.341   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.219 -10.031   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.552 -10.801   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.886 -10.031   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.220 -10.801   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.220 -12.341   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.553 -10.031   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.887 -10.801   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.221 -10.031   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.554 -10.801   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.554 -12.341   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.221 -13.111   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.887 -12.341   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.219  -8.491   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.552  -7.721   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.552  -6.181   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.886  -8.491   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   23   18   36                                             
CONECT   36   35                                                            
CONECT   37    5   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   42   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2,3,4-Tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl}octyl 2-phenylacetic acid	Generator

Chemical Formula

C₄₉H₇₄O₈

Average Mass

791.1230 Da

Monoisotopic Mass

790.53837 Da

IUPAC Name

2,3,4-tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}octyl 2-phenylacetate

Traditional Name

2,3,4-tris(acetyloxy)-7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}octyl phenylacetate

CAS Registry Number

Not Available

SMILES

CC(CCC(OC(C)=O)C(OC(C)=O)C(COC(=O)CC1=CC=CC=C1)OC(C)=O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

InChI Identifier

InChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3

InChI Key

PNPDJAKSSVKOSU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Sesquaterpenoid
Bacteriohopane skeleton
Steroid ester
Steroid
Tetracarboxylic acid or derivatives
Fatty alcohol ester
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	7.83	ALOGPS
logP	10.19	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	219.96 m³·mol⁻¹	ChemAxon
Polarizability	93.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163062759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate (NP0160888)

MOL for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

3D MOL for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

3D SDF for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

3D-SDF for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

PDB for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

3D PDB for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

SMILES for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

INCHI for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

Structure for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)

3D Structure for NP0160888 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-tris(acetyloxy)octyl 2-phenylacetate)