NP-MRD: Showing NP-Card for 5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol (NP0261863)

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Record Information

Version

2.0

Created at

2022-09-08 04:25:57 UTC

Updated at

2022-09-08 04:25:57 UTC

NP-MRD ID

NP0261863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

Description

4-Amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). Based on a literature review very few articles have been published on 4-amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206252D          

 53 58  0  0  0  0            999 V2000
    3.3309   -6.6110    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
   -2.5944   -0.1154    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
   -1.4903    1.1108    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
    4.0454   -5.3735    0.0000 C   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
    4.7598   -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
    5.4743   -5.3735    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   -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
    8.3714   -5.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429   -4.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439   -5.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109   -6.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -7.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040   -6.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -7.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -7.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
    3.2822   -1.0006   -2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.0128   -1.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7181   -0.3161    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.6435    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9569   -1.8581   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.3319    1.6631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    1.1888    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.6610    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.7597    1.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8757    1.5293    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.4722    2.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3306   -1.7339    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -1.8388    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.6614    1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9986   -0.6792    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.5171    0.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3212    1.7172    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.6437    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    0.3728   -0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5554    0.5164   -0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8869    1.3326    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572    1.3036   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    1.5616   -1.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1974    1.7210   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.6167   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7636    0.4417   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7541   -0.7375   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3333   -1.6084   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   -1.3354    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2886   -0.8043   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6756   -1.6205    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4070   -0.8557    0.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6042   -1.4302   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.2634   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4270   -0.8938   -0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7127    2.1654   -2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    1.6113   -1.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5356    2.3764   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    0.5898   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    1.2352   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680    0.2516   -0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4261    0.3395    1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4526   -0.1973    2.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -0.5852    1.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5127   -0.2980    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2700   -0.4135   -0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4820    0.2312   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2683    0.4040   -1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7188    1.7217   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2210   -0.0394   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7803   -1.3502   -2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7701    1.6419    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9448    1.8350    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    2.5334    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.3132    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9152   -1.9266    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -2.8118    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7317    0.1304   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2311    1.4531   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4131   -1.7316   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -2.6288   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53130  1  0
M  END


  Mrv1652309082206252D          

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M  END
> <DATABASE_ID>
NP0261863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC12C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3

> <INCHI_KEY>
ICVMHEYNHYJMDK-UHFFFAOYSA-N

> <FORMULA>
C44H77NO8

> <MOLECULAR_WEIGHT>
748.099

> <EXACT_MASS>
747.564918443

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
88.39718276252405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol

> <JCHEM_LOGP>
4.3018603760000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.81052299748238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.923720181574636

> <JCHEM_PKA_STRONGEST_BASIC>
8.165075158024555

> <JCHEM_POLAR_SURFACE_AREA>
176.85999999999999

> <JCHEM_REFRACTIVITY>
207.46070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.218 -12.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.218 -10.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.884 -10.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.550 -10.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.550 -12.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.217 -10.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.810 -10.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.221  -9.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.549  -8.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.982  -8.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.056  -8.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.086  -7.355   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.610  -5.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.104  -5.570   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.134  -4.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.073  -6.714   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.433  -6.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.909  -4.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.878  -3.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.354  -2.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.385  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.861  -2.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.336  -0.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.843  -0.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.306   0.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.782   2.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.800   0.289   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.746   1.828   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.725   0.503   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.324  -1.176   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.183  -1.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.658  -2.961   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.628  -4.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.035  -3.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.551 -10.031   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.551  -8.491   0.000  0.00  0.00           O+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      10.219 -10.031   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.219  -8.491   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.552 -10.801   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.886 -10.031   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.220 -10.801   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.627 -10.174   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.947  -8.668   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      16.657 -11.319   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.189 -11.158   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.887 -12.652   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.513 -14.059   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.381 -12.332   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.890 -13.792   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.878 -12.668   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.417 -14.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   20   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   19   14   34                                             
CONECT   34   33                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₇NO₈

Average Mass

748.0990 Da

Monoisotopic Mass

747.56492 Da

IUPAC Name

4-amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol

Traditional Name

4-amino-1-(hydroxymethyl)-5-[(2,3,4-trihydroxy-5-methyl-7-{1,2,9,14,16,17,18,18-octamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-11-en-6-yl}octyl)oxy]cyclopentane-1,2,3-triol

CAS Registry Number

Not Available

SMILES

CC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC12C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO

InChI Identifier

InChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3

InChI Key

ICVMHEYNHYJMDK-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 hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Triterpenoid
Hopane-skeleton
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
Steroid
Aminocyclitol
Aminocyclitol or derivatives
Monosaccharide
Cyclopentanol
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Polyol
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	4.3	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	176.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.46 m³·mol⁻¹	ChemAxon
Polarizability	88.4 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

163063065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol (NP0261863)

MOL for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

3D MOL for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

3D SDF for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

3D-SDF for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

PDB for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

3D PDB for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

SMILES for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

INCHI for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

Structure for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)

3D Structure for NP0261863 (5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1h,2h,3h,3ah,4h,5h,6h,7h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol)