NP-MRD: Showing NP-Card for 3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate (NP0262042)

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Record Information

Version

2.0

Created at

2022-09-08 04:39:35 UTC

Updated at

2022-09-08 04:39:35 UTC

NP-MRD ID

NP0262042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate

Description

3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadecan-3-yl]-1-methoxypentyl]phenyl acetate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate is found in Gracilaria coronopifolia. Based on a literature review very few articles have been published on 3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadecan-3-yl]-1-methoxypentyl]phenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206392D          

 45 48  0  0  1  0            999 V2000
    1.1562   -3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -4.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9593   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -4.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -4.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2135   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -3.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0459   -2.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -3.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6661   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -3.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2617   -3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -4.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -6.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7939   -6.6727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6306   -6.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731   -7.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -6.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -7.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -5.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0704   -5.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -4.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8427   -5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -4.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.0427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9413   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -6.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -5.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -5.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -4.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 10 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  6  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  2  0  0  0  0
 36 45  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    2.8944    2.9585    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.9067    1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6150   -0.2670    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.1676    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.5450    0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0432   -2.3432   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.2321    0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8585    1.3610    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    2.0815    3.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    2.0385    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    1.4862    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1574    0.2785    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.9253   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 18 65  1  1
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 34 85  1  6
 35 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 45 95  1  0
M  END


  Mrv1652309082206392D          

 45 48  0  0  1  0            999 V2000
    1.1562   -3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -4.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9593   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -4.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -4.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2135   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -3.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0459   -2.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -3.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6661   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -3.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2617   -3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -4.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -6.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7939   -6.6727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6306   -6.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731   -7.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -6.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -7.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -5.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0704   -5.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -4.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8427   -5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -4.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.0427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9902   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -5.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -6.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -5.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -5.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -4.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 10 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  6  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  2  0  0  0  0
 36 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@H](C)O)[C@@H]1C)C1=CC=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1

> <INCHI_KEY>
CRVILYQKRGJBSA-NWCXFNLFSA-N

> <FORMULA>
C34H50O11

> <MOLECULAR_WEIGHT>
634.763

> <EXACT_MASS>
634.33531243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41109310592469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecan-3-yl]-1-methoxypentyl]phenyl acetate

> <JCHEM_LOGP>
5.177284408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462136933522828

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.517286905762559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
147.05

> <JCHEM_REFRACTIVITY>
161.242

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecan-3-yl]-1-methoxypentyl]phenyl acetate

> <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       2.158  -6.715   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.372  -8.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.856  -8.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.524  -8.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.097  -8.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.540  -8.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.732  -9.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.009  -7.379   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.419  -5.541   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.097  -6.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.577  -5.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.070  -6.099   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.555  -6.900   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.325  -8.330   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.871  -7.909   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.263  -9.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.425 -11.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.549 -12.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.110 -12.673   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.696 -14.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.045 -11.982   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.478 -11.926   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.199 -13.529   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.153 -11.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.479  -9.624   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.598 -11.053   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.428  -8.426   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.985  -9.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.306 -10.119   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.514  -7.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.551  -6.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.345  -4.901   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.594  -5.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.568  -7.546   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.048  -8.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.973 -10.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.624 -11.497   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.741 -12.759   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.207 -12.625   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.555 -11.229   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.979 -11.096   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.630  -9.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.164  -9.566   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.747  -8.438   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.438  -9.968   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27   31                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25   10                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   12    8   35                                                  
CONECT   35   34                                                            
CONECT   36    3   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-Hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1,]octadecan-3-yl]-1-methoxypentyl]phenyl acetic acid	Generator

Chemical Formula

C₃₄H₅₀O₁₁

Average Mass

634.7630 Da

Monoisotopic Mass

634.33531 Da

IUPAC Name

3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecan-3-yl]-1-methoxypentyl]phenyl acetate

Traditional Name

3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecan-3-yl]-1-methoxypentyl]phenyl acetate

CAS Registry Number

Not Available

SMILES

CO[C@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@H](C)O)[C@@H]1C)C1=CC=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1

InChI Key

CRVILYQKRGJBSA-NWCXFNLFSA-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

Species Name	Source	Reference
Gracilaria coronopifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Phenol ester
Benzylether
Tricarboxylic acid or derivatives
Phenoxy compound
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
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	5.18	ChemAxon
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	67.41 Å³	ChemAxon
Number of Rings	4	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

163041816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate (NP0262042)

MOL for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

3D MOL for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

3D SDF for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

3D-SDF for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

PDB for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

3D PDB for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

SMILES for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

INCHI for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

Structure for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)

3D Structure for NP0262042 (3-[(1r,4s)-4-[(1s,3r,4s,5s,9r,13s,14r)-13-hydroxy-9-[(1s)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecan-3-yl]-1-methoxypentyl]phenyl acetate)