NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol (NP0330998)

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Record Information

Version

1.0

Created at

2022-09-12 16:53:52 UTC

Updated at

2022-09-12 16:53:52 UTC

NP-MRD ID

NP0330998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol

Description

Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxane-3,4,5-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122218532D          

 52 59  0  0  1  0            999 V2000
   -1.0169   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0460    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5341    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995    0.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7760    1.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8046    3.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    2.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    2.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2098    0.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7017    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    0.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6866   -0.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3703    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1407   -0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.2407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3261    1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1476    2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    0.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7802    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    0.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7767   -0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -0.8550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5012   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9300   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -0.6964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5823   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6312   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.9973    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
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  9  1  6  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  6  0  0  0
 47 51  1  6  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
M  END


  Mrv1652309122218532D          

 52 59  0  0  1  0            999 V2000
   -1.0169   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0460    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5341    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995    0.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7760    1.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8046    3.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    2.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    2.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2098    0.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7017    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    0.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6866   -0.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3703    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1407   -0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.2407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3261    1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1476    2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    0.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7802    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    0.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7767   -0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -0.8550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5012   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9300   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -0.6964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5823   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6312   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.9973    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
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  9  1  6  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  6  0  0  0
 47 51  1  6  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C[C@H]1C[C@](C)(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]33CO[C@@]2(C3)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,52-34-31(46)29(44)24(42)17-48-34)32-22-8-9-26-36(5)12-11-27(50-33-30(45)28(43)23(41)16-47-33)35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,51-21)49-19-39/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,38-,39-,40-/m0/s1

> <INCHI_KEY>
AGYKYCQDUUPCBZ-KZBASBPBSA-N

> <FORMULA>
C40H64O12

> <MOLECULAR_WEIGHT>
736.94

> <EXACT_MASS>
736.439777501

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.20398622437878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
2.640356492999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490447996788493

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.945023043534645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
187.71300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.898  -2.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.401  -2.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.661  -3.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.033  -1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.530  -0.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.435   1.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.730   2.004   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.810   2.578   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.279   2.741   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.372   1.496   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.159   1.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.784   3.066   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.315   3.229   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.877   4.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.502   5.719   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.654   4.148   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.561   5.393   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.462   0.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.992   0.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.910   1.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.453   1.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.088   0.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.615  -0.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.025   1.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.552   1.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.079   0.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.669  -0.573   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.196  -0.773   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.133   0.449   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.542   1.872   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.479   3.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.006   2.894   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.942   4.117   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.596   1.472   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.123   1.272   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.659   0.249   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.250  -1.173   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.732  -1.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.099  -2.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.270  -3.265   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.205  -1.596   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.269  -2.818   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.742  -2.619   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.151  -1.196   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.336  -2.503   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.463  -1.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.687  -2.839   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.102  -3.302   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.083  -1.604   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.912  -2.274   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.586  -1.862   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   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   50                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25   26   42                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   28   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   24   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   23   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   20   48   51                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   19   51   52                                             
CONECT   51   50   47                                                       
CONECT   52   50    5                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₁₂

Average Mass

736.9400 Da

Monoisotopic Mass

736.43978 Da

IUPAC Name

(2S,3R,4S,5S)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H]1C[C@](C)(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]33CO[C@@]2(C3)O1

InChI Identifier

InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,52-34-31(46)29(44)24(42)17-48-34)32-22-8-9-26-36(5)12-11-27(50-33-30(45)28(43)23(41)16-47-33)35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,51-21)49-19-39/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,38-,39-,40-/m0/s1

InChI Key

AGYKYCQDUUPCBZ-KZBASBPBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.64	ChemAxon
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	187.71 m³·mol⁻¹	ChemAxon
Polarizability	81.2 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9977752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11803086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

PDB for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

Structure for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0330998 ((2s,3r,4s,5s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}oxane-3,4,5-triol)