NP-MRD: Showing NP-Card for (1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol (NP0329033)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 13:01:36 UTC

Updated at

2022-09-12 13:01:36 UTC

NP-MRD ID

NP0329033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122215012D          

 46 52  0  0  1  0            999 V2000
    0.9906   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    4.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7348    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    4.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0495    0.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    4.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    4.6051    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 19 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 17 46  1  0  0  0  0
M  END


  Mrv1652309122215012D          

 46 52  0  0  1  0            999 V2000
    0.9906   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    4.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7348    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    4.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0495    0.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    4.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    4.6051    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 19 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3[C@H](CC4=CC=C(OC)C(=C4)C4=CC(C[C@H]5N(C)CCC6=C5C=C(OC3=C1O)C(OC)=C6)=CC=C4OC)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(44-5)34-21-26(24)29(39)17-22-7-9-31(42-3)27(15-22)28-16-23(8-10-32(28)43-4)18-30-36-25(12-14-40(30)2)20-35(45-6)37(41)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1

> <INCHI_KEY>
MMPRUQLJCQZAHE-IDCGIGBZSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10169167779192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,14S)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol

> <JCHEM_LOGP>
5.991711107511256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294975772174345

> <JCHEM_PKA_STRONGEST_BASIC>
8.397512203533323

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
180.99089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14S)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol

> <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       1.849  -0.928   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.369   0.522   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.884   0.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.880  -0.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.395  -0.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.915   1.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.919   2.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.404   2.246   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.188   3.537   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.824   5.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.643   4.045   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.908   2.528   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.197   4.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.985   3.586   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.431   4.115   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.068   6.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.113   7.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.559   6.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.740   7.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.105   8.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.601   9.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.130  10.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.647  10.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.635   9.673   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.152   9.938   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.681  11.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.106   8.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.589   7.962   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.347   6.862   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.634   5.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.460   4.197   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.998   4.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.711   5.627   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.886   6.927   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.599   8.292   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.138   8.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.674   2.529   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.430   1.620   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.426   0.445   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      10.941   0.719   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.906  -1.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.391  -1.279   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.475   9.055   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.656  10.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.029   9.584   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.848   8.596   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   46                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27   21                                                       
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   31   38                                                       
CONECT   38   37    6   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    5                                                       
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   17                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7620 Da

Monoisotopic Mass

622.30429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3[C@H](CC4=CC=C(OC)C(=C4)C4=CC(C[C@H]5N(C)CCC6=C5C=C(OC3=C1O)C(OC)=C6)=CC=C4OC)N(C)CC2

InChI Identifier

InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(44-5)34-21-26(24)29(39)17-22-7-9-31(42-3)27(15-22)28-16-23(8-10-32(28)43-4)18-30-36-25(12-14-40(30)2)20-35(45-6)37(41)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1

InChI Key

MMPRUQLJCQZAHE-IDCGIGBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Guatteria boliviana	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol (NP0329033)

MOL for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

3D MOL for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

3D SDF for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

3D-SDF for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

PDB for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

3D PDB for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

SMILES for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

INCHI for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

Structure for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)

3D Structure for NP0329033 ((1r,14s)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-21-ol)