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[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

PubChem CID: 56642569

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 393.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC8C(CCC9C%10CCCC%10CCC89)C7)CC6)CC5)CC4)CC3)CC2)CC1
Np Classifier Class Pregnane steroids
Deep Smiles CO[C@H]C[C@@H]O[C@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C
Heavy Atom Count 97.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC8C(CCC9C%10CCCC%10CCC89)C7)OC6)OC5)OC4)OC3)OC2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 2720.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.3
Gsk 4 400 Rule False
Molecular Formula C68H110O29
Scaffold Graph Node Bond Level C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1
Inchi Key KNGNAGVHOCYPAP-KOKCVREDSA-N
Rotatable Bond Count 23.0
Synonyms cynauricuoside c
Functional Groups C/C(C)=C/C(=O)OC, CC(C)=O, CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@@H](OC)OC, C[C@H](OC)OC
Compound Name [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Exact Mass 1390.71
Formal Charge 0.0
Monoisotopic Mass 1390.71
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1391.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C68H110O29/c1-30(2)31(3)21-47(72)92-46-27-45-64(9)17-16-38(22-37(64)15-18-67(45,79)68(80)20-19-66(78,36(8)71)65(46,68)10)89-48-23-39(81-11)57(32(4)85-48)93-49-24-40(82-12)58(33(5)86-49)94-50-25-41(83-13)59(34(6)87-50)95-51-26-42(84-14)60(35(7)88-51)96-63-56(77)54(75)61(44(29-70)91-63)97-62-55(76)53(74)52(73)43(28-69)90-62/h15,21,30,32-35,38-46,48-63,69-70,73-80H,16-20,22-29H2,1-14H3/b31-21+/t32-,33+,34-,35+,38+,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67+,68-/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)OC)OC)OC
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Steroids

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