Cryptophycin-18
PubChem CID: 10722782
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| Compound Synonyms | Cryptophycin-18, Cryptophycin 18, (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (2S,5R,9R,12S,14E)-2-((2S)-butan-2-yl)-5-((3-chloro-4-methoxyphenyl)methyl)-9-methyl-12-((E,2R)-4-phenylbut-3-en-2-yl)-1,11-dioxa-4,7-diazacyclohexadec-14-ene-3,6,10,16-tetrone, (2S,5R,9R,12S,14E)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-9-methyl-12-[(E,2R)-4-phenylbut-3-en-2-yl]-1,11-dioxa-4,7-diazacyclohexadec-14-ene-3,6,10,16-tetrone, (3S,6R,10R,13E,16S)-3-((2S)-butan-2-yl)-10-((3-chloro-4-methoxyphenyl)methyl)-6-methyl-16-((2R,3E)-4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,13E,16S)-3-((2S)-butan-2-yl)-10-((3-chloro-4-methoxyphenyl)methyl)-6-methyl-16-((E,2R)-4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEBI:214098, DTXSID001046811, 168569-14-0 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C35H43ClN2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCZRCVCMUDRTLT-JLDLTTNLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.813 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.779 |
| Compound Name | Cryptophycin-18 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.276 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.276 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 639.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.235105133333333 |
| Inchi | InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23+,24+,28+,29-,32-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)/C=C/C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients