(1R,2R,3R,4aR,4bR,8R,10aR,10bR,12aR)-8-[3-[(1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]-3-methylbutyl]-2,3-dihydroxy-1,4a,10a,10b-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-1-carboxylic acid
PubChem CID: 162818474
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| Topological Polar Surface Area | 370.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (1R,2R,3R,4aR,4bR,8R,10aR,10bR,12aR)-8-[3-[(1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]-3-methylbutyl]-2,3-dihydroxy-1,4a,10a,10b-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C72H112O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJYKACCSQQWBTM-KGDXPWTRSA-N |
| Fcsp3 | 0.9027777777777778 |
| Logs | -3.75 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.449 |
| Compound Name | (1R,2R,3R,4aR,4bR,8R,10aR,10bR,12aR)-8-[3-[(1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]-3-methylbutyl]-2,3-dihydroxy-1,4a,10a,10b-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1328.76 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1328.76 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1329.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.383929200000004 |
| Inchi | InChI=1S/C72H112O22/c1-61(2)22-27-72(59(88)94-56-51(82)49(80)47(78)40(33-74)91-56)28-24-67(9)36(45(72)53(61)84)14-16-43-63(5)31-38(76)54-65(7,41(63)17-19-69(43,67)11)34-89-60(92-54)62(3,4)21-25-71(58(87)93-55-50(81)48(79)46(77)39(32-73)90-55)26-23-66(8)35(29-71)13-15-42-64(6)30-37(75)52(83)70(12,57(85)86)44(64)18-20-68(42,66)10/h13-14,37-56,60,73-84H,15-34H2,1-12H3,(H,85,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,60+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@](C4)(CCC(C)(C)[C@H]5OC[C@@]6([C@@H]7CC[C@@]8([C@@H]([C@]7(C[C@H]([C@@H]6O5)O)C)CC=C9[C@]8(CC[C@@]1([C@H]9[C@@H](C(CC1)(C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients