vitri A
PubChem CID: 44575574
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| Compound Synonyms | vitri A, CHEMBL526697 |
|---|---|
| Topological Polar Surface Area | 1370.0 |
| Hydrogen Bond Donor Count | 43.0 |
| Heavy Atom Count | 217.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 7170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (1R,6R,9S,15S,21S,24S,27S,30R,33S,36S,39S,42S,45R,50R,53S,56S,59S,65S,68R,71S,74S,77S,80S,83S,91S)-50-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-36,42-bis(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15,59,71,83-tetrakis[(2S)-butan-2-yl]-24-(3-carbamimidamidopropyl)-74-[(1R)-1-hydroxyethyl]-39,77,91-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-56-(1H-indol-3-ylmethyl)-80-methyl-8,14,17,20,23,26,29,32,35,38,41,44,51,54,57,60,66,69,72,75,78,81,84,87,89,92-hexacosaoxo-33,53-di(propan-2-yl)-3,4,47,48,95,96-hexathia-7,13,16,19,22,25,28,31,34,37,40,43,52,55,58,61,67,70,73,76,79,82,85,88,90,93-hexacosazapentacyclo[43.43.5.430,68.09,13.061,65]heptanonacontane-6-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -9.3 |
| Is Pains | False |
| Molecular Formula | C134H211N37O40S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YULKMYVXBQKDFK-PWPBMSJASA-N |
| Fcsp3 | 0.6492537313432836 |
| Rotatable Bond Count | 44.0 |
| Compound Name | vitri A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 3171.4 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 3170.39 |
| Hydrogen Bond Acceptor Count | 50.0 |
| Molecular Weight | 3172.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.853706673732646 |
| Inchi | InChI=1S/C134H211N37O40S6/c1-15-65(9)102-126(203)144-51-97(180)147-87-57-212-217-62-92(133(210)211)162-125(202)94-34-27-44-170(94)131(208)104(67(11)17-3)163-98(181)52-143-108(185)82(48-95(138)178)152-109(186)78(32-25-43-141-134(139)140)148-113(190)80(46-71-35-37-73(177)38-36-71)151-121(198)89-59-214-216-61-91(123(200)167-103(66(10)16-2)129(206)169-106(70(14)176)130(207)157-83(53-172)115(192)145-69(13)107(184)166-102)160-124(201)93-33-26-45-171(93)132(209)105(68(12)18-4)168-114(191)81(47-72-50-142-75-29-20-19-28-74(72)75)153-127(204)100(63(5)6)165-122(199)90(159-117(194)85(55-174)155-111(188)79(39-40-99(182)183)146-96(179)49-137)60-215-213-58-88(158-118(195)86(56-175)156-119(87)196)120(197)150-76(30-21-23-41-135)110(187)154-84(54-173)116(193)149-77(31-22-24-42-136)112(189)164-101(64(7)8)128(205)161-89/h19-20,28-29,35-38,50,63-70,76-94,100-106,142,172-177H,15-18,21-27,30-34,39-49,51-62,135-137H2,1-14H3,(H2,138,178)(H,143,185)(H,144,203)(H,145,192)(H,146,179)(H,147,180)(H,148,190)(H,149,193)(H,150,197)(H,151,198)(H,152,186)(H,153,204)(H,154,187)(H,155,188)(H,156,196)(H,157,207)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,181)(H,164,189)(H,165,199)(H,166,184)(H,167,200)(H,168,191)(H,169,206)(H,182,183)(H,210,211)(H4,139,140,141)/t65-,66-,67-,68-,69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)CC8=CC=C(C=C8)O)CCCNC(=N)N)CC(=O)N)[C@@H](C)CC)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all