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(1S,2S,3S,5S,8R,11R,12R,13R,14R,17R,18S)-15-[(1R,2S,3S,5S,8R,11R,12R)-3,11-dimethyl-7,13-dioxo-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-en-5-yl]-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19,21-trioxahexacyclo[10.6.2.114,17.02,11.03,8.013,18]henicos-15-ene-7,20-dione

PubChem CID: 145949997

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Compound Synonyms CHEMBL4175160
Topological Polar Surface Area 326.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2430.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (1S,2S,3S,5S,8R,11R,12R,13R,14R,17R,18S)-15-[(1R,2S,3S,5S,8R,11R,12R)-3,11-dimethyl-7,13-dioxo-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-en-5-yl]-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19,21-trioxahexacyclo[10.6.2.114,17.02,11.03,8.013,18]henicos-15-ene-7,20-dione
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C52H64O22
Prediction Swissadme 0.0
Inchi Key CVVBSLIHESZGOK-AQYSWOEZSA-N
Fcsp3 0.7692307692307693
Logs -4.023
Rotatable Bond Count 8.0
Logd 1.405
Compound Name (1S,2S,3S,5S,8R,11R,12R,13R,14R,17R,18S)-15-[(1R,2S,3S,5S,8R,11R,12R)-3,11-dimethyl-7,13-dioxo-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-en-5-yl]-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19,21-trioxahexacyclo[10.6.2.114,17.02,11.03,8.013,18]henicos-15-ene-7,20-dione
Prediction Hob Swissadme 0.0
Exact Mass 1040.39
Formal Charge 0.0
Monoisotopic Mass 1040.39
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1041.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.526784400000003
Inchi InChI=1S/C52H64O22/c1-47-15-26(68-42(62)21(47)5-9-49(3)39(47)23-7-11-51(49,45(63)71-23)73-43-35(59)33(57)31(55)27(16-53)69-43)20-13-24-29-30(37(20)66-24)52(74-44-36(60)34(58)32(56)28(17-54)70-44)46(64)72-38(29)40-48(2)14-25(19-8-12-65-18-19)67-41(61)22(48)6-10-50(40,52)4/h7-8,11-13,18,21-40,43-44,53-60H,5-6,9-10,14-17H2,1-4H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,43-,44-,47+,48+,49+,50+,51-,52-/m0/s1
Smiles C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=C[C@@H]7[C@@H]8[C@H]([C@H]6O7)[C@@]9(C(=O)O[C@H]8[C@@H]1[C@]9(CC[C@@H]2[C@]1(C[C@H](OC2=O)C1=COC=C1)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Nring 15.0
Defined Bond Stereocenter Count 0.0

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