(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C178H300O79 — CID 158806328

IUPAC(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@H]1[C@H](O)[C@@H](CO)C[C@@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)CC[C@]34C)C(C)(C)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C67H112O34.C61H102O29.C50H86O16/c1-24(10-12-38(64(5,6)89)99-62-55(100-59-52(87)47(82)42(77)32(20-70)94-59)50(85)45(80)35(97-62)23-90-57-40(75)25(2)39(74)30(18-68)92-57)26-14-15-65(7)56-29(72)16-28-27(67(56,9)36(73)17-66(26,65)8)11-13-37(63(28,3)4)98-61-54(49(84)43(78)33(21-71)95-61)101-60-53(88)48(83)44(79)34(96-60)22-91-58-51(86)46(81)41(76)31(19-69)93-58;1-23(10-12-36(58(5,6)80)89-56-50(90-55-49(79)44(74)40(70)31(20-64)85-55)46(76)42(72)33(87-56)22-81-52-38(68)24(2)37(67)29(18-62)83-52)25-14-15-59(7)51-28(65)16-27-26(61(51,9)34(66)17-60(25,59)8)11-13-35(57(27,3)4)88-54-48(78)45(75)41(71)32(86-54)21-82-53-47(77)43(73)39(69)30(19-63)84-53;1-24(10-14-35(47(5,6)61)66-45-43(60)41(58)39(56)32(64-45)23-62-30-20-26(21-51)36(53)25(2)37(30)54)27-16-17-50(9)33-13-11-28-29(48(33,7)18-19-49(27,50)8)12-15-34(46(28,3)4)65-44-42(59)40(57)38(55)31(22-52)63-44/h16,24-27,30-62,68-71,73-89H,10-15,17-23H2,1-9H3;16,23-26,29-56,62-64,66-80H,10-15,17-22H2,1-9H3;11,24-27,29-45,51-61H,10,12-23H2,1-9H3/t24-,25+,26?,27?,30-,31-,32+,33-,34+,35-,36-,37+,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+,65+,66-,67-;23-,24+,25?,26?,29-,30-,31+,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51?,52-,53-,54+,55-,56+,59+,60-,61-;24-,25+,26-,27?,29?,30-,31-,32-,33?,34+,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,48+,49-,50+/m111/s1
InChIKeyIUCUGSYDZNCYHA-GNNBVXQFSA-N
MW3704.28 g/mol
LogP-10.17
Rot. Bonds57

About (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 158806328) has the molecular formula C178H300O79 and a molecular weight of 3704.28 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID158806328
Molecular FormulaC178H300O79
Molecular Weight3704.28 g/mol
Exact Mass3701.95
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@H]1[C@H](O)[C@@H](CO)C[C@@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)CC[C@]34C)C(C)(C)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C67H112O34.C61H102O29.C50H86O16/c1-24(10-12-38(64(5,6)89)99-62-55(100-59-52(87)47(82)42(77)32(20-70)94-59)50(85)45(80)35(97-62)23-90-57-40(75)25(2)39(74)30(18-68)92-57)26-14-15-65(7)56-29(72)16-28-27(67(56,9)36(73)17-66(26,65)8)11-13-37(63(28,3)4)98-61-54(49(84)43(78)33(21-71)95-61)101-60-53(88)48(83)44(79)34(96-60)22-91-58-51(86)46(81)41(76)31(19-69)93-58;1-23(10-12-36(58(5,6)80)89-56-50(90-55-49(79)44(74)40(70)31(20-64)85-55)46(76)42(72)33(87-56)22-81-52-38(68)24(2)37(67)29(18-62)83-52)25-14-15-59(7)51-28(65)16-27-26(61(51,9)34(66)17-60(25,59)8)11-13-35(57(27,3)4)88-54-48(78)45(75)41(71)32(86-54)21-82-53-47(77)43(73)39(69)30(19-63)84-53;1-24(10-14-35(47(5,6)61)66-45-43(60)41(58)39(56)32(64-45)23-62-30-20-26(21-51)36(53)25(2)37(30)54)27-16-17-50(9)33-13-11-28-29(48(33,7)18-19-49(27,50)8)12-15-34(46(28,3)4)65-44-42(59)40(57)38(55)31(22-52)63-44/h16,24-27,30-62,68-71,73-89H,10-15,17-23H2,1-9H3;16,23-26,29-56,62-64,66-80H,10-15,17-22H2,1-9H3;11,24-27,29-45,51-61H,10,12-23H2,1-9H3/t24-,25+,26?,27?,30-,31-,32+,33-,34+,35-,36-,37+,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+,65+,66-,67-;23-,24+,25?,26?,29-,30-,31+,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51?,52-,53-,54+,55-,56+,59+,60-,61-;24-,25+,26-,27?,29?,30-,31-,32-,33?,34+,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,48+,49-,50+/m111/s1
InChIKeyIUCUGSYDZNCYHA-GNNBVXQFSA-N
XLogP-10.17
TPSA1294.85 Ų
H-Bond Donors50
H-Bond Acceptors79
Rotatable Bonds57
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003704.28
LogP ≤ 5-10.17
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1079

Analyze (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(3S,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 132606980
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087467
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163788976
(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087393
(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087400
(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol;(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-2-[(3R,6R)-6-[(3S,9R,13R,14S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159047035
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,11S,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171337253
2-[[6-[(6R)-6-[(3S,9R,13R,14S,17R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90448494
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121479896
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175624889
2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155176973
(3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160720328

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (CID 158806328) is (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5C(=O)C=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.C[C@H]1[C@H](O)[C@@H](CO)C[C@@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)CC[C@]34C)C(C)(C)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is IUCUGSYDZNCYHA-GNNBVXQFSA-N. The full InChI is InChI=1S/C67H112O34.C61H102O29.C50H86O16/c1-24(10-12-38(64(5,6)89)99-62-55(100-59-52(87)47(82)42(77)32(20-70)94-59)50(85)45(80)35(97-62)23-90-57-40(75)25(2)39(74)30(18-68)92-57)26-14-15-65(7)56-29(72)16-28-27(67(56,9)36(73)17-66(26,65)8)11-13-37(63(28,3)4)98-61-54(49(84)43(78)33(21-71)95-61)101-60-53(88)48(83)44(79)34(96-60)22-91-58-51(86)46(81)41(76)31(19-69)93-58;1-23(10-12-36(58(5,6)80)89-56-50(90-55-49(79)44(74)40(70)31(20-64)85-55)46(76)42(72)33(87-56)22-81-52-38(68)24(2)37(67)29(18-62)83-52)25-14-15-59(7)51-28(65)16-27-26(61(51,9)34(66)17-60(25,59)8)11-13-35(57(27,3)4)88-54-48(78)45(75)41(71)32(86-54)21-82-53-47(77)43(73)39(69)30(19-63)84-53;1-24(10-14-35(47(5,6)61)66-45-43(60)41(58)39(56)32(64-45)23-62-30-20-26(21-51)36(53)25(2)37(30)54)27-16-17-50(9)33-13-11-28-29(48(33,7)18-19-49(27,50)8)12-15-34(46(28,3)4)65-44-42(59)40(57)38(55)31(22-52)63-44/h16,24-27,30-62,68-71,73-89H,10-15,17-23H2,1-9H3;16,23-26,29-56,62-64,66-80H,10-15,17-22H2,1-9H3;11,24-27,29-45,51-61H,10,12-23H2,1-9H3/t24-,25+,26?,27?,30-,31-,32+,33-,34+,35-,36-,37+,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+,65+,66-,67-;23-,24+,25?,26?,29-,30-,31+,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51?,52-,53-,54+,55-,56+,59+,60-,61-;24-,25+,26-,27?,29?,30-,31-,32-,33?,34+,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,48+,49-,50+/m111/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 3704.28 g/mol, XLogP of -10.17, 57 rotatable bonds, 50 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(1R,2R,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methylcyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one;(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 158806328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).