NP-MRD: Showing NP-Card for T987 B (NP0004535)

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Record Information

Version

2.0

Created at

2020-12-09 02:00:17 UTC

Updated at

2021-07-15 16:49:27 UTC

NP-MRD ID

NP0004535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

T987 B

Provided By

NPAtlas

Description

T987 B is found in Cladobotryum sp. Based on a literature review very few articles have been published on (3S,6S,9S,17S,22aS)-3,9-dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

107110  0  0  0  0            999 V2000
    5.8887   -2.1687    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -2.2918    2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0832   -3.4342    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.5246    1.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7615   -1.5507    0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693   -1.9107    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.8983    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.7924    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -4.2634    0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1250   -4.4815   -1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5623   -4.5649   -0.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4341   -3.7924   -1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.4165   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7866   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.5653   -0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8826   -2.1816    0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1550   -2.7987    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -4.1351    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265   -4.7297   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659   -3.9663   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -2.6222   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -2.0299    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.3926   -0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6332   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9845    1.3865   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0870    2.6003    1.1229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0158    3.5103    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.7519    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    2.4735   -1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    3.3584   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.4680   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    2.2913   -3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.6543   -1.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5951    4.1246   -1.0360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8138    4.6572   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    4.8863    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    5.4364    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    5.7890    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    5.5779   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    5.0144   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.9056   -1.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.8093   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.1428   -2.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.3673   -0.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7421    2.3068   -0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9341    1.4221   -0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5390    0.3207   -1.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1964    0.0548   -0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -1.1754   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -2.0708   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -2.4109    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548   -2.9697    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -1.2372    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -1.3758    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -4.2819    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -3.0943    3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.7794    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.6191    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -3.5583    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.6042    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -5.0311    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -4.5274   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -5.4157   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -3.6384   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -5.6483   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -4.3178    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -4.3553   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -1.1502    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -1.3183    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.8203    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -4.7992    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -5.7805   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -4.4219   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713   -1.9860   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -0.9430    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -0.2093   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.7006   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -0.1451   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.0638    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    3.2244    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.0991    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    3.7782    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    4.4826    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    0.8047    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    2.3296    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.5878    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    4.4003   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    3.3403   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.0651   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    2.2420   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    4.5264   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    4.6138   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    4.5971    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    5.5826    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    6.2364    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    5.8537   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    4.8638   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    1.3303   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    1.3570    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    2.9554    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.8913   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.9217   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.9976    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.7576   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -0.4695   -1.1590 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 35 43  1  0  0  0  0
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 22 17  1  0  0  0  0
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 49106  1  0  0  0  0
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M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    5.8887   -2.1687    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -2.2918    2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0832   -3.4342    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.5246    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -1.5507    0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693   -1.9107    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.8983    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2877   -2.0299    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.3926   -0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6332   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.8748   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.3865   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0870    2.6003    1.1229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0158    3.5103    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.7519    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    2.4735   -1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    3.3584   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.4680   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

107110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1

> <INCHI_KEY>
HCOTXJLNZFZNAB-DDRXXTSWSA-N

> <FORMULA>
C40H55N5O7

> <MOLECULAR_WEIGHT>
717.908

> <EXACT_MASS>
717.410149131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87655998397526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,17S,22aS)-3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.641232140999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.342684026916945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40572484424225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.044251257616658

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
196.1848

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,17S,22aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
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    4.8300    2.8913   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.9217   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.9976    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.7576   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -0.4695   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51  5  1  0
 22 17  1  0
 42 37  1  0
 50 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 15 70  1  1
 16 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 27 81  1  1
 28 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 32 89  1  0
 32 90  1  0
 32 91  1  0
 35 92  1  1
 36 93  1  0
 36 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 46101  1  1
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.889  -2.169   1.150  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.751  -2.292   2.081  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.083  -3.434   3.070  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.399  -2.525   1.552  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.761  -1.551   0.655  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.469  -1.911   0.246  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.636  -2.898   0.621  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.326  -2.792   1.473  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.776  -4.263   0.041  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.125  -4.481  -1.156  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.562  -4.565  -0.710  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.434  -3.792  -1.570  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.672  -2.417  -1.536  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.486  -1.787  -2.657  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.098  -1.565  -0.433  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.883  -2.182   0.669  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.155  -2.799   0.314  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.226  -4.135   0.039  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.426  -4.730  -0.313  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.566  -3.966  -0.388  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.478  -2.622  -0.109  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.288  -2.030   0.241  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.817  -0.393  -0.961  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.594  -0.633  -2.187  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.819   0.875  -0.393  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.984   1.387  -0.186  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.628   1.699   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.087   2.600   1.123  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.016   3.510   1.650  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.676   1.752   2.264  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.202   2.474  -1.138  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.222   3.358  -1.736  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.943   2.468  -1.757  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.860   2.291  -3.029  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.402   2.654  -1.082  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.595   4.125  -1.036  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.814   4.657  -0.429  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.937   4.886   0.925  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.048   5.436   1.506  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.113   5.789   0.720  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.036   5.578  -0.644  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.891   5.014  -1.209  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.392   1.906  -1.825  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.761   1.809  -1.675  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.496   2.143  -2.683  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.568   1.367  -0.499  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.742   2.307  -0.324  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.934   1.422  -0.261  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.539   0.321  -1.255  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.196   0.055  -0.771  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.531  -1.175  -0.571  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.561  -2.071  -1.489  0.00  0.00           O+0
HETATM   53  H   UNK     0       5.676  -2.411   0.088  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.655  -2.970   1.424  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.484  -1.237   1.265  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.781  -1.376   2.760  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.498  -4.282   2.461  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.905  -3.094   3.729  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.200  -3.779   3.602  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.720  -2.619   2.464  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.408  -3.558   1.075  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.603  -0.604   1.272  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.461  -5.031   0.807  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.781  -4.527  -0.282  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.162  -5.416  -1.632  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.003  -3.638  -1.870  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.859  -5.648  -0.768  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.682  -4.318   0.366  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.945  -4.355  -2.317  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.159  -1.150   0.042  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.139  -1.318   1.366  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.241  -2.820   1.335  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.351  -4.799   0.093  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.502  -5.781  -0.535  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.527  -4.422  -0.667  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.371  -1.986  -0.160  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.259  -0.943   0.462  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.144  -0.209  -3.081  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.795  -1.701  -2.360  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.609  -0.145  -2.090  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.816   1.064   0.409  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.924   3.224   0.751  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.010   3.099   1.652  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.345   3.778   2.704  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.102   4.483   1.083  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.088   0.805   2.368  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.533   2.330   3.195  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.750   1.588   2.123  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.103   4.400  -1.328  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.040   3.340  -2.831  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.240   3.065  -1.506  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.346   2.242  -0.058  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.250   4.526  -0.393  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.369   4.614  -2.027  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.072   4.597   1.538  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.063   5.583   2.568  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.027   6.236   1.151  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.868   5.854  -1.262  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.873   4.864  -2.286  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.974   1.330  -2.635  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.002   1.357   0.429  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.621   2.955   0.568  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.830   2.891  -1.281  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.869   1.922  -0.590  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.001   0.998   0.744  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.523   0.758  -2.278  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.264  -0.470  -1.159  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3    4   56                                             
CONECT    3    2   57   58   59                                             
CONECT    4    2    5   60   61                                             
CONECT    5    4    6   51   62                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   69                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23   70                                             
CONECT   16   15   17   71   72                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19   73                                                  
CONECT   19   18   20   74                                                  
CONECT   20   19   21   75                                                  
CONECT   21   20   22   76                                                  
CONECT   22   21   17   77                                                  
CONECT   23   15   24   25                                                  
CONECT   24   23   78   79   80                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31   81                                             
CONECT   28   27   29   30   82                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   86   87   88                                             
CONECT   31   27   32   33                                                  
CONECT   32   31   89   90   91                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43   92                                             
CONECT   36   35   37   93   94                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39   95                                                  
CONECT   39   38   40   96                                                  
CONECT   40   39   41   97                                                  
CONECT   41   40   42   98                                                  
CONECT   42   41   37   99                                                  
CONECT   43   35   44  100                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50  101                                             
CONECT   47   46   48  102  103                                             
CONECT   48   47   49  104  105                                             
CONECT   49   48   50  106  107                                             
CONECT   50   49   51   46                                                  
CONECT   51   50   52    5                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    5.8887   -2.1687    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -2.2918    2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0832   -3.4342    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.5246    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -1.5507    0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693   -1.9107    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.8983    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.7924    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -4.2634    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -4.4815   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.5649   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -3.7924   -1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.4165   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7866   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.5653   -0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8826   -2.1816    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   -2.7987    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -4.1351    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265   -4.7297   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659   -3.9663   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -2.6222   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -2.0299    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.3926   -0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6332   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.8748   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.3865   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₅₅N₅O₇

Average Mass

717.9080 Da

Monoisotopic Mass

717.41015 Da

IUPAC Name

(3S,6S,9S,17S,22aS)-3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

Traditional Name

(3S,6S,9S,17S,22aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)CCCNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1

InChI Key

HCOTXJLNZFZNAB-DDRXXTSWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cladobotryum sp.	NPAtlas	12608823

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	3.92	ALOGPS
logP	3.64	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.18 m³·mol⁻¹	ChemAxon
Polarizability	77.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014329

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9051565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10876293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for T987 B (NP0004535)

MOL for NP0004535 (T987 B)

3D MOL for NP0004535 (T987 B)

3D SDF for NP0004535 (T987 B)

3D-SDF for NP0004535 (T987 B)

PDB for NP0004535 (T987 B)

3D PDB for NP0004535 (T987 B)

SMILES for NP0004535 (T987 B)

INCHI for NP0004535 (T987 B)

Structure for NP0004535 (T987 B)

3D Structure for NP0004535 (T987 B)