NP-MRD: Showing NP-Card for (3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione (NP0171201)

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Record Information

Version

2.0

Created at

2022-09-03 07:36:56 UTC

Updated at

2022-09-03 07:36:56 UTC

NP-MRD ID

NP0171201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione

Description

Alchivemycin B belongs to the class of organic compounds known as 1,2-oxazinanes. 1,2-Oxazinanes are compounds containing an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 2, respectively. (3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione was first documented in 2013 (PMID: 23819828). Based on a literature review very few articles have been published on Alchivemycin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209362D          

 45 49  0  0  1  0            999 V2000
    3.0353   -3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -2.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6470   -2.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -2.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4679   -2.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6739   -1.1210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803   -1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6217   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    0.4253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8827    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4188    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    1.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7215    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3328   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9809   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    0.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4175   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
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 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 32  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

     RDKit          3D

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   -5.0449    1.1223   -0.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  6
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  0
 27 81  1  6
 28 82  1  0
 28 83  1  0
 29 84  1  6
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  1
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  6
 35 95  1  1
 37 96  1  0
 41 97  1  0
 41 98  1  0
M  END


  Mrv1652309032209362D          

 45 49  0  0  1  0            999 V2000
    3.0353   -3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -2.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6470   -2.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -2.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4679   -2.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6739   -1.1210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803   -1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6217   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    0.4253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8827    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4188    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    1.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7215    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.1967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6847    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9809   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    0.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4464    0.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4321   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 32  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0171201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)[C@H](O)[C@H](O)[C@H]1[C@@H](O)[C@H](O)[C@@H](C)CCCC[C@@H]2O[C@@]2(C)[C@H]2C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(O)=C2C(=O)CN1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO9/c1-7-18(3)29(38)32(41)28-33(42)30(39)19(4)10-8-9-11-24-35(6,44-24)22-13-12-21-15-17(2)14-20(5)25(21)26(22)31(40)27-23(37)16-36(28)45-34(27)43/h7,12-13,17,19-22,24-26,28-30,32-33,38-42H,8-11,14-16H2,1-6H3/t17-,19-,20+,21-,22-,24-,25+,26+,28-,29-,30+,32+,33+,35-/m0/s1

> <INCHI_KEY>
ODWSFZQNKWSGRM-FATPKMAPSA-N

> <FORMULA>
C35H53NO9

> <MOLECULAR_WEIGHT>
631.807

> <EXACT_MASS>
631.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63045204796254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,7S,9R,12S,13S,15S,20S,21R,22R,23R)-23-[(1R,2S)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0^{3,12}.0^{4,9}.0^{13,15}]octacosa-1,10-diene-26,27-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.431115340333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.75606879537004

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.657714188502924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.354506733872728

> <JCHEM_POLAR_SURFACE_AREA>
160.29000000000002

> <JCHEM_REFRACTIVITY>
170.44260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,7S,9R,12S,13S,15S,20S,21R,22R,23R)-23-[(1R,2S)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0^{3,12}.0^{4,9}.0^{13,15}]octacosa-1,10-diene-26,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.666  -7.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.184  -7.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -6.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.598  -7.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.459  -5.253   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.941  -4.834   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.356  -4.178   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.873  -4.597   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.734  -2.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.258  -2.093   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.336  -3.326   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.233  -0.798   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.161  -1.454   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.108   0.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.648   0.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.244   2.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.130   3.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.417   4.548   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.930   4.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.463   4.664   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.790   5.445   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.803   3.905   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.248   4.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.801   2.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.813   3.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.325   3.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.823   2.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.335   1.824   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.833   0.367   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.345   0.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.821  -0.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.310  -0.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.298  -1.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.811   0.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.300   1.256   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.273  -0.339   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.795  -1.788   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.416  -1.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.090  -3.275   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.246  -4.293   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.649  -3.779   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.370  -2.874   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       4.716  -1.373   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.142  -0.826   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.339   0.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34   24   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    9   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₉

Average Mass

631.8070 Da

Monoisotopic Mass

631.37203 Da

IUPAC Name

(3S,4R,5R,7S,9R,12S,13S,15S,20S,21R,22R,23R)-23-[(1R,2S)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0^{3,12}.0^{4,9}.0^{13,15}]octacosa-1,10-diene-26,27-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)[C@H](O)[C@H](O)[C@H]1[C@@H](O)[C@H](O)[C@@H](C)CCCC[C@@H]2O[C@@]2(C)[C@H]2C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(O)=C2C(=O)CN1OC2=O

InChI Identifier

InChI=1S/C35H53NO9/c1-7-18(3)29(38)32(41)28-33(42)30(39)19(4)10-8-9-11-24-35(6,44-24)22-13-12-21-15-17(2)14-20(5)25(21)26(22)31(40)27-23(37)16-36(28)45-34(27)43/h7,12-13,17,19-22,24-26,28-30,32-33,38-42H,8-11,14-16H2,1-6H3/t17-,19-,20+,21-,22-,24-,25+,26+,28-,29-,30+,32+,33+,35-/m0/s1

InChI Key

ODWSFZQNKWSGRM-FATPKMAPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-oxazinanes. 1,2-Oxazinanes are compounds containing an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 2, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

1,2-oxazinanes

Direct Parent

1,2-oxazinanes

Alternative Parents

Substituents

1,2-oxazinane
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid salt
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Enol
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.02	ALOGPS
logP	3.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	170.44 m³·mol⁻¹	ChemAxon
Polarizability	67.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

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

139587258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim Y, In Y, Ishida T, Onaka H, Igarashi Y: Biosynthetic origin of alchivemycin A, a new polyketide from Streptomyces and absolute configuration of alchivemycin B. Org Lett. 2013 Jul 19;15(14):3514-7. doi: 10.1021/ol401071j. Epub 2013 Jul 2. [PubMed:23819828 ]
LOTUS database [Link]

Showing NP-Card for (3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione (NP0171201)

MOL for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

3D MOL for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

3D SDF for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

3D-SDF for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

PDB for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

3D PDB for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

SMILES for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

INCHI for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

Structure for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)

3D Structure for NP0171201 ((3s,4r,5r,7s,9r,12s,13s,15s,20s,21r,22r,23r)-23-[(1r,2s)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.0³,¹².0⁴,⁹.0¹³,¹⁵]octacosa-1,10-diene-26,27-dione)