(1R,5R,6S,13S,21R)-18-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
PubChem CID: 137655396
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4093604 |
|---|---|
| Topological Polar Surface Area | 420.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,5R,6S,13S,21R)-18-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C60H46O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GECQUXSRPGFMCF-OZGCVERTSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.124 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.793 |
| Compound Name | (1R,5R,6S,13S,21R)-18-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1150.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1150.24 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1151.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.77808194285715 |
| Inchi | InChI=1S/C60H46O24/c61-23-13-34(71)42-38(14-23)81-59(21-3-7-27(64)32(69)11-21)57(77)49(42)47-41(84-59)18-36(73)44-48(52(76)54(80-56(44)47)20-2-6-26(63)31(68)10-20)43-35(72)17-39-45(51(43)75)50-46-40(83-60(82-39,58(50)78)22-4-8-28(65)33(70)12-22)16-29(66)24-15-37(74)53(79-55(24)46)19-1-5-25(62)30(67)9-19/h1-14,16-18,37,48-50,52-54,57-58,61-78H,15H2/t37-,48-,49+,50+,52+,53+,54+,57+,58+,59-,60-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=C4C(=C(C(=C5)O)[C@@H]6[C@H]([C@H](OC7=C6C(=CC8=C7[C@@H]9[C@H]([C@](O8)(OC1=CC(=CC(=C91)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients