5-(Hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate
PubChem CID: 4261196
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| Compound Synonyms | 5-(Hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate |
|---|---|
| Topological Polar Surface Area | 481.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate |
| Prediction Hob | 0.0 |
| Target Id | NPT3826, NPT3829, NPT2675, NPT2654, NPT2556, NPT4245, NPT1391, NPT1046, NPT707, NPT1158, NPT543 |
| Xlogp | 1.9 |
| Molecular Formula | C51H40N6O23S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIAFUQMPZJWCLV-UHFFFAOYSA-N |
| Fcsp3 | 0.0392156862745098 |
| Logs | 1.906 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.094 |
| Compound Name | 5-(Hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1296.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1296.05 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1297.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.779577051162798 |
| Inchi | InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80) |
| Smiles | CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=[OH+])(=O)[O-])S(=[OH+])(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=[OH+])(=O)[O-])S(=[OH+])(=O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients