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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

PubChem CID: 132967499

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Compound Synonyms CHEMBL4218040
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2270.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C63H104O23
Prediction Swissadme 0.0
Inchi Key VFVFKALBRWPDCB-YZDUWHRQSA-N
Fcsp3 0.9682539682539684
Logs -5.527
Rotatable Bond Count 16.0
Logd 4.616
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
Prediction Hob Swissadme 0.0
Exact Mass 1228.7
Formal Charge 0.0
Monoisotopic Mass 1228.7
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1229.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -8.989912399999998
Inchi InChI=1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(79-30)84-55-33(4)77-49(26-44(55)70-12)82-53-31(2)75-48(24-42(53)68-10)81-54-32(3)76-50(25-43(54)69-11)83-56-35(6)85-63(28-46(56)71-13)74-29-73-45-27-47(78-34(5)57(45)86-63)80-36(7)62(67)22-19-41-39-16-15-37-23-38(64)17-20-60(37,8)40(39)18-21-61(41,62)9/h15,30-36,38-59,64-67H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35-,36+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@@]6(C[C@H]5OC)OCO[C@@H]7C[C@@H](O[C@@H]([C@H]7O6)C)O[C@@H](C)[C@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@H]9CC=C2[C@@]1(CC[C@@H](C2)O)C)C)O)C)C)C)C)O)OC)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
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