NP-MRD: Showing NP-Card for (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate (NP0222174)

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Record Information

Version

2.0

Created at

2022-09-05 23:56:26 UTC

Updated at

2022-09-05 23:56:26 UTC

NP-MRD ID

NP0222174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate

Description

Maytansinol-9-methyl ether-3-3'-methylbutyrate belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate is found in Actinosynnema pretiosum. Based on a literature review very few articles have been published on Maytansinol-9-methyl ether-3-3'-methylbutyrate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201562D          

 46 49  0  0  1  0            999 V2000
    7.6686   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9391    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4213    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5961    0.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2142    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4602   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1646   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.2306    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

     RDKit          3D

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   -2.5431    4.3435   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    3.2565    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    2.7515    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    3.3047    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    4.3845   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0616    1.3982    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    0.9911   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.7656   -0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1862   -2.5844   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -1.6179   -1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 80  1  0
 36 81  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
M  END


  Mrv1652309062201562D          

 46 49  0  0  1  0            999 V2000
    7.6686   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9391    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4213    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5961    0.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2142    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4602   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1646   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.2306    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C\C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)CC(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(OC)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H47ClN2O9/c1-19(2)13-29(39)45-27-17-28(38)37(6)23-15-22(16-24(41-7)30(23)35)14-20(3)11-10-12-26(42-8)34(43-9)18-25(44-32(40)36-34)21(4)31-33(27,5)46-31/h10-12,15-16,19,21,25-27,31H,13-14,17-18H2,1-9H3,(H,36,40)/b12-10+,20-11+/t21-,25+,26-,27+,31+,33+,34+/m1/s1

> <INCHI_KEY>
KUOYOPPRMATLNZ-AFGUKAAWSA-N

> <FORMULA>
C34H47ClN2O9

> <MOLECULAR_WEIGHT>
663.21

> <EXACT_MASS>
662.2970088

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.96454856205318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate

> <JCHEM_LOGP>
6.200896413333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.11909826281705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7818826417666047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1444540942986907

> <JCHEM_POLAR_SURFACE_AREA>
128.65

> <JCHEM_REFRACTIVITY>
173.2776

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.315  -3.069   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.821  -3.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.749  -2.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.621  -0.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.678  -0.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.609  -0.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.298   0.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.355  -2.177   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       9.219  -3.216   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       9.758   1.425   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.634   2.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.199   1.432   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.886  -0.076   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.803   2.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.443   1.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.486   2.874   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.175   3.682   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.649   3.886   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.219   5.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.907   6.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.552   5.297   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.951   7.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.118   2.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.653   2.586   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.966   3.133   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.657   1.624   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.113   1.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.400   3.132   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.338   0.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.443  -0.699   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.094  -2.217   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.859  -3.739   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.576  -4.296   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.405  -2.641   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.529  -1.571   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.007  -2.001   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.155  -0.062   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.395  -3.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.174  -4.597   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.383  -5.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.872  -2.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.208  -3.373   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.624  -2.786   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.015  -3.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.335  -4.904   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.013  -2.297   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   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   23   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34   38                                             
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29                                                       
CONECT   38   31   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
Maytansinol-9-methyl ether-3-3'-methylbutyric acid	Generator

Chemical Formula

C₃₄H₄₇ClN₂O₉

Average Mass

663.2100 Da

Monoisotopic Mass

662.29701 Da

IUPAC Name

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C\C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)CC(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(OC)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C34H47ClN2O9/c1-19(2)13-29(39)45-27-17-28(38)37(6)23-15-22(16-24(41-7)30(23)35)14-20(3)11-10-12-26(42-8)34(43-9)18-25(44-32(40)36-34)21(4)31-33(27,5)46-31/h10-12,15-16,19,21,25-27,31H,13-14,17-18H2,1-9H3,(H,36,40)/b12-10+,20-11+/t21-,25+,26-,27+,31+,33+,34+/m1/s1

InChI Key

KUOYOPPRMATLNZ-AFGUKAAWSA-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
Actinosynnema pretiosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	6.2	ChemAxon
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.28 m³·mol⁻¹	ChemAxon
Polarizability	68.96 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

78442516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate (NP0222174)

MOL for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

3D MOL for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

3D SDF for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

3D-SDF for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

PDB for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

3D PDB for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

SMILES for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

INCHI for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

Structure for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)

3D Structure for NP0222174 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-23-hydroxy-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 3-methylbutanoate)