[(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
PubChem CID: 101702544
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C37H30N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTBMZVZPTWKFDK-VXKWHMMOSA-N |
| Fcsp3 | 0.3243243243243243 |
| Logs | -8.425 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.74 |
| Compound Name | [(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.195 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.322442400000001 |
| Inchi | InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m0/s1 |
| Smiles | COC1=C(C=CC2=C1C3=C4[C@H](C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7[C@@H]6CC1=C9C2=C(C=C1)OCO2)OCO8)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients