Np mrd loader

Showing NP-Card for bahamaolide A tetraacetonide 3 (NP0036717)

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Record Information
Version1.0
Created at2021-06-20 19:49:03 UTC
Updated at2021-06-30 00:08:30 UTC
NP-MRD IDNP0036717
Secondary Accession NumbersNone
Natural Product Identification
Common Namebahamaolide A tetraacetonide 3
Provided ByJEOL DatabaseJEOL Logo
Description bahamaolide A tetraacetonide 3 is found in Streptomyces sp. It was first documented in 2012 (Kim, D. -G., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036717 (bahamaolide A tetraacetonide 3)


  Mrv1652306202121493D          

142146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0036717 (bahamaolide A tetraacetonide 3)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
    1.7872    8.4707    3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0036717 (bahamaolide A tetraacetonide 3)


  Mrv1652306202121493D          

142146  0  0  0  0            999 V2000
    1.7872    8.4707    3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9004    6.6462    2.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1871    5.2171    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    5.7948   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(O[C@@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@@]2([H])OC(O[C@]([H])(C2([H])[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1

> <INCHI_KEY>
YICZOPJPBWWPHO-FLVOROHSSA-N

> <FORMULA>
C51H80O11

> <MOLECULAR_WEIGHT>
869.19

> <EXACT_MASS>
868.570063396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.46851999447723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-(propan-2-yl)-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octatetraconta-26,28,30,32,34,36-hexaen-25-one

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
7.768651204333333

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121874816760503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745491955148956

> <JCHEM_POLAR_SURFACE_AREA>
120.37000000000003

> <JCHEM_REFRACTIVITY>
251.0060999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-23-isopropyl-5,5,11,11,17,17,22,43,43-nonamethyl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octatetraconta-26,28,30,32,34,36-hexaen-25-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036717 (bahamaolide A tetraacetonide 3)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
    1.7872    8.4707    3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    7.2885    3.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2779    7.7694    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    6.6462    2.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1226    5.5027    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    5.2171    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    5.7948   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    4.0562   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.4263    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    3.7315    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    3.0576    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.8550    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.1922    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    1.5312    3.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.7867    4.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -0.5021    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728   -1.6638    3.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.8704    4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -2.9671    4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -4.2304    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -4.5107    2.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3768   -4.8013    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -5.7030    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -5.9560    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2292   -4.8905   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -5.1054   -2.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1420   -4.0351   -3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -2.5929   -2.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7155   -1.5873   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.1616   -3.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285    0.5738   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.0341   -1.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4655    0.6703   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.8056    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3326    0.9904    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.3373    1.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3942    2.8057    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    3.1014    3.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7786    4.5897    3.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    5.2826    3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    6.1387    2.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3648    7.2836    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.7175    3.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.3790    3.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0388    1.2903    3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.3597    4.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    1.0883    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.3857    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.5333    0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6775   -2.0280    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    0.0977    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.1050   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.1387   -2.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.9874   -2.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6860   -1.0320   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.4350   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.3370   -2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -5.1445   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -6.1440   -0.4139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5999   -5.8863    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -7.5649   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -5.9949    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    8.9855    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    9.2026    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    8.1459    4.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    6.5226    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    8.1869    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    8.5470    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    6.9531    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    7.3837    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.6846   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    2.5797   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    4.6064    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    3.4494    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    1.4142    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.2863    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    2.4817    4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    1.1867    5.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1891   -0.5019    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -2.5341    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -1.0514    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.9565    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -5.0566    4.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -4.1744    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -3.6101    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -5.1623    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -6.6059    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -5.5763    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -6.9369   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -3.9139   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -4.9042   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -6.0638   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -4.1368   -3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -4.2525   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -2.4786   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.6980   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.7715   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.4237   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    1.6000   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.6315   -3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.0964   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.6681   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.0892   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    1.6641    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.7686   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.0618    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    0.6816    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    3.4345    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    3.0392    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    2.5391    4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.6544    4.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    5.1276    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    4.5395    3.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    5.9347    4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    5.4816    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    6.9030    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    7.8154    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    8.0077    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2958    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    2.0096    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.5286    4.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5527    5.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -0.6623    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.3990    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -2.2037    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -2.5367   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -2.5120    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -0.3308    2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.1739    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6227   -4.8859    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -7.6662   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -8.3045   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -7.8388   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036717 (bahamaolide A tetraacetonide 3)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.787   8.471   3.927  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.092   7.289   3.253  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.278   7.769   2.740  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.900   6.646   2.092  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.123   5.503   1.638  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.187   5.217   0.318  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.881   5.795  -0.507  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.361   4.056  -0.066  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.655   3.426   0.545  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.284   3.732   1.812  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.285   3.058   2.405  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.933   1.855   1.926  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.955   1.192   2.490  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.692   1.531   3.690  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.661   0.787   4.251  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.148  -0.502   3.803  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.473  -1.664   3.769  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.120  -1.870   4.238  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.367  -2.967   4.065  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.682  -4.230   3.304  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.615  -4.511   2.229  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.377  -4.801   2.887  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.018  -5.703   1.339  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.080  -5.956   0.140  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.229  -4.891  -0.945  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.177  -5.105  -2.030  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.142  -4.035  -3.137  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.294  -2.593  -2.637  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.716  -1.587  -3.623  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.966  -0.162  -3.121  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.329   0.574  -2.719  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.111  -0.034  -1.539  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.466   0.670  -1.371  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.828   0.806   0.105  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.333   0.990   0.313  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.673   1.337   1.771  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.394   2.806   2.093  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.845   3.101   3.520  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.779   4.590   3.900  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.425   5.283   3.683  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.343   6.139   2.397  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.365   7.284   2.381  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.213   2.717   3.686  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.511   1.379   3.292  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.039   1.290   3.242  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.001   0.360   4.318  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.064   1.088   1.967  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.421  -0.386   0.778  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.998  -0.533   0.787  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.678  -2.028   0.803  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.451   0.098   2.067  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.366   0.105  -0.329  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.870  -0.139  -2.022  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.005  -0.987  -2.160  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.686  -1.032  -0.794  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.984  -0.435  -3.197  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.695  -2.337  -2.511  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.118  -5.144  -1.425  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.249  -6.144  -0.414  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.600  -5.886   0.260  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.267  -7.565  -0.990  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.732  -5.995   0.614  0.00  0.00           O+0
HETATM   63  H   UNK     0       1.106   8.986   4.614  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.133   9.203   3.189  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.640   8.146   4.527  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.887   6.523   4.012  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.874   8.187   3.559  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.161   8.547   1.977  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.858   6.953   2.302  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.947   7.384   1.279  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.650   3.685  -1.047  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.069   2.580  -0.003  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.922   4.606   2.344  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.634   3.449   3.358  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.531   1.414   1.016  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.279   0.286   1.980  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.461   2.482   4.163  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.181   1.187   5.120  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.189  -0.502   3.483  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.002  -2.534   3.389  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.675  -1.051   4.802  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.371  -2.957   4.513  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.706  -5.057   4.025  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.667  -4.174   2.832  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.468  -3.610   1.624  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.779  -5.162   2.200  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.999  -6.606   1.964  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.043  -5.576   0.973  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.340  -6.937  -0.276  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.068  -3.914  -0.482  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.239  -4.904  -1.370  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.353  -6.064  -2.532  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.190  -4.137  -3.674  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.950  -4.253  -3.849  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.808  -2.479  -1.663  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.229  -1.698  -4.588  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.346  -1.772  -3.821  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.410   0.424  -3.936  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.049   1.600  -2.446  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.983   0.632  -3.598  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.286  -1.096  -1.738  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.466   1.668  -1.827  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.221   0.089  -1.915  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.295   1.664   0.528  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.724   1.769  -0.354  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.854   0.062   0.045  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.098   0.682   2.434  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.972   3.434   1.404  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.334   3.039   1.965  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.227   2.539   4.230  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.025   4.654   4.970  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.593   5.128   3.404  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.619   4.540   3.700  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.251   5.935   4.547  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.623   5.482   1.564  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.370   6.903   2.173  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.414   7.815   3.333  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.138   8.008   1.591  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.372   0.296   2.926  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.439   2.010   2.517  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.487   1.529   4.213  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.430   0.553   5.307  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.249  -0.662   4.011  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.915   0.399   4.440  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.402  -2.204   0.765  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.123  -2.537  -0.058  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.088  -2.512   1.696  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.927  -0.331   2.956  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.648   1.174   2.091  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.632  -0.038   2.143  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.541  -1.717  -0.791  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.024  -0.037  -0.490  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.986  -1.386  -0.028  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.908  -1.022  -3.221  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.228   0.613  -2.995  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.560  -0.484  -4.205  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.423  -5.938  -0.461  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.786  -6.599   1.070  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.623  -4.886   0.705  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.042  -7.666  -1.758  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.444  -8.305  -0.201  0.00  0.00           H+0
HETATM  142  H   UNK     0      -0.681  -7.839  -1.461  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    4    1    3   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    5   41    2   70                                             
CONECT    5    6    4                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   71                                                  
CONECT    9    8   10   72                                                  
CONECT   10   11    9   73                                                  
CONECT   11   10   12   74                                                  
CONECT   12   13   11   75                                                  
CONECT   13   12   14   76                                                  
CONECT   14   13   15   77                                                  
CONECT   15   14   16   78                                                  
CONECT   16   17   15   79                                                  
CONECT   17   16   18   80                                                  
CONECT   18   17   19   81                                                  
CONECT   19   18   20   82                                                  
CONECT   20   19   21   83   84                                             
CONECT   21   22   20   23   85                                             
CONECT   22   21   86                                                       
CONECT   23   21   24   87   88                                             
CONECT   24   25   62   23   89                                             
CONECT   25   24   26   90   91                                             
CONECT   26   25   27   58   92                                             
CONECT   27   26   28   93   94                                             
CONECT   28   27   29   57   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   53   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   52   31   33  101                                             
CONECT   33   32   34  102  103                                             
CONECT   34   48   33   35  104                                             
CONECT   35   34   36  105  106                                             
CONECT   36   47   35   37  107                                             
CONECT   37   36   38  108  109                                             
CONECT   38   43   37   39  110                                             
CONECT   39   38   40  111  112                                             
CONECT   40   41   39  113  114                                             
CONECT   41   40    4   42  115                                             
CONECT   42   41  116  117  118                                             
CONECT   43   38   44                                                       
CONECT   44   43   47   45   46                                             
CONECT   45   44  119  120  121                                             
CONECT   46   44  122  123  124                                             
CONECT   47   36   44                                                       
CONECT   48   34   49                                                       
CONECT   49   48   52   50   51                                             
CONECT   50   49  125  126  127                                             
CONECT   51   49  128  129  130                                             
CONECT   52   32   49                                                       
CONECT   53   30   54                                                       
CONECT   54   53   57   55   56                                             
CONECT   55   54  131  132  133                                             
CONECT   56   54  134  135  136                                             
CONECT   57   28   54                                                       
CONECT   58   26   59                                                       
CONECT   59   62   58   60   61                                             
CONECT   60   59  137  138  139                                             
CONECT   61   59  140  141  142                                             
CONECT   62   24   59                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   51                                                            
CONECT  129   51                                                            
CONECT  130   51                                                            
CONECT  131   55                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   56                                                            
CONECT  135   56                                                            
CONECT  136   56                                                            
CONECT  137   60                                                            
CONECT  138   60                                                            
CONECT  139   60                                                            
CONECT  140   61                                                            
CONECT  141   61                                                            
CONECT  142   61                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  292    0
END
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3D PDB for NP0036717 (bahamaolide A tetraacetonide 3)

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SMILES for NP0036717 (bahamaolide A tetraacetonide 3)
[H]O[C@]1([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(O[C@@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@@]2([H])OC(O[C@]([H])(C2([H])[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0036717 (bahamaolide A tetraacetonide 3)
InChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1
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SynonymsNot Available
Chemical FormulaC51H80O11
Average Mass869.1900 Da
Monoisotopic Mass868.57006 Da
IUPAC Name(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-(propan-2-yl)-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octatetraconta-26,28,30,32,34,36-hexaen-25-one
Traditional Name(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-23-isopropyl-5,5,11,11,17,17,22,43,43-nonamethyl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octatetraconta-26,28,30,32,34,36-hexaen-25-one
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(O[C@@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@]2([H])OC(O[C@]([H])(C2([H])[H])C([H])([H])[C@@]2([H])OC(O[C@]([H])(C2([H])[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C51H80O11/c1-35(2)47-36(3)25-26-38-28-40(57-48(4,5)55-38)30-42-32-44(61-50(8,9)59-42)34-45-33-43(60-51(10,11)62-45)31-41-29-39(56-49(6,7)58-41)27-37(52)23-21-19-17-15-13-12-14-16-18-20-22-24-46(53)54-47/h12-22,24,35-45,47,52H,23,25-34H2,1-11H3/b13-12-,16-14-,17-15-,20-18-,21-19-,24-22-/t36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,47-/m0/s1
InChI KeyYICZOPJPBWWPHO-FLVOROHSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 800 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, toluene-d8, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.JEOL database
    • Kim, D. -G., et al, J. Nat. Prod. 75, 959 (2012)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.83ALOGPS
logP7.77ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area120.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity251.01 m³·mol⁻¹ChemAxon
Polarizability99.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Kim, D. -G., et al. (2012). Kim, D. -G., et al, J. Nat. Prod. 75, 959 (2012). J. Nat. Prod..