[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C166H260O56 — CID 158195910

IUPAC[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)/C=C/c6ccccc6)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)CC(C)=C(C)C)[C@@]4(C)[C@@]5(O)CC[C@@]4(C)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C58H86O19.C57H92O18.C51H82O19/c1-31-49(60)38(65-8)26-46(69-31)75-51-33(3)71-48(28-40(51)67-10)77-52-34(4)72-47(29-41(52)68-11)76-50-32(2)70-45(27-39(50)66-9)73-37-20-21-54(5)36(25-37)19-22-57(63)42(54)30-43(74-44(59)18-17-35-15-13-12-14-16-35)56(7)55(6,53(61)62)23-24-58(56,57)64;1-29(2)30(3)22-44(59)72-43-28-42-53(9)18-17-37(23-36(53)16-19-56(42,61)57(62)21-20-54(10,35(8)58)55(43,57)11)71-45-25-39(64-13)50(32(5)68-45)74-47-27-41(66-15)52(34(7)70-47)75-48-26-40(65-14)51(33(6)69-48)73-46-24-38(63-12)49(60)31(4)67-46;1-25-42(53)32(58-9)20-39(62-25)68-44-27(3)64-41(22-34(44)60-11)70-45-28(4)65-40(23-35(45)61-12)69-43-26(2)63-38(21-33(43)59-10)67-31-14-15-47(6)30(19-31)13-16-50(56)36(47)24-37(66-29(5)52)49(8)48(7,46(54)55)17-18-51(49,50)57/h12-19,31-34,37-43,45-52,60,63-64H,20-30H2,1-11H3,(H,61,62);16,31-34,37-43,45-52,60-62H,17-28H2,1-15H3;13,25-28,31-45,53,56-57H,14-24H2,1-12H3,(H,54,55)/b18-17+;;/t;31-,32+,33+,34-,37-,38+,39-,40-,41-,42+,43+,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57-;/m.0./s1
InChIKeyGAIKBPJMHMRWBP-MPKVYVTOSA-N
MW3151.85 g/mol
LogP16.86
Rot. Bonds46

About [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 158195910) has the molecular formula C166H260O56 and a molecular weight of 3151.85 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID158195910
Molecular FormulaC166H260O56
Molecular Weight3151.85 g/mol
Exact Mass3149.75
IUPAC Name[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)/C=C/c6ccccc6)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)CC(C)=C(C)C)[C@@]4(C)[C@@]5(O)CC[C@@]4(C)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C58H86O19.C57H92O18.C51H82O19/c1-31-49(60)38(65-8)26-46(69-31)75-51-33(3)71-48(28-40(51)67-10)77-52-34(4)72-47(29-41(52)68-11)76-50-32(2)70-45(27-39(50)66-9)73-37-20-21-54(5)36(25-37)19-22-57(63)42(54)30-43(74-44(59)18-17-35-15-13-12-14-16-35)56(7)55(6,53(61)62)23-24-58(56,57)64;1-29(2)30(3)22-44(59)72-43-28-42-53(9)18-17-37(23-36(53)16-19-56(42,61)57(62)21-20-54(10,35(8)58)55(43,57)11)71-45-25-39(64-13)50(32(5)68-45)74-47-27-41(66-15)52(34(7)70-47)75-48-26-40(65-14)51(33(6)69-48)73-46-24-38(63-12)49(60)31(4)67-46;1-25-42(53)32(58-9)20-39(62-25)68-44-27(3)64-41(22-34(44)60-11)70-45-28(4)65-40(23-35(45)61-12)69-43-26(2)63-38(21-33(43)59-10)67-31-14-15-47(6)30(19-31)13-16-50(56)36(47)24-37(66-29(5)52)49(8)48(7,46(54)55)17-18-51(49,50)57/h12-19,31-34,37-43,45-52,60,63-64H,20-30H2,1-11H3,(H,61,62);16,31-34,37-43,45-52,60-62H,17-28H2,1-15H3;13,25-28,31-45,53,56-57H,14-24H2,1-12H3,(H,54,55)/b18-17+;;/t;31-,32+,33+,34-,37-,38+,39-,40-,41-,42+,43+,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57-;/m.0./s1
InChIKeyGAIKBPJMHMRWBP-MPKVYVTOSA-N
XLogP16.86
TPSA684.92 Ų
H-Bond Donors11
H-Bond Acceptors54
Rotatable Bonds46
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003151.85
LogP ≤ 516.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 158195910) is [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)/C=C/c6ccccc6)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(C)(C(=O)O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)CC(C)=C(C)C)[C@@]4(C)[C@@]5(O)CC[C@@]4(C)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1.
What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is GAIKBPJMHMRWBP-MPKVYVTOSA-N. The full InChI is InChI=1S/C58H86O19.C57H92O18.C51H82O19/c1-31-49(60)38(65-8)26-46(69-31)75-51-33(3)71-48(28-40(51)67-10)77-52-34(4)72-47(29-41(52)68-11)76-50-32(2)70-45(27-39(50)66-9)73-37-20-21-54(5)36(25-37)19-22-57(63)42(54)30-43(74-44(59)18-17-35-15-13-12-14-16-35)56(7)55(6,53(61)62)23-24-58(56,57)64;1-29(2)30(3)22-44(59)72-43-28-42-53(9)18-17-37(23-36(53)16-19-56(42,61)57(62)21-20-54(10,35(8)58)55(43,57)11)71-45-25-39(64-13)50(32(5)68-45)74-47-27-41(66-15)52(34(7)70-47)75-48-26-40(65-14)51(33(6)69-48)73-46-24-38(63-12)49(60)31(4)67-46;1-25-42(53)32(58-9)20-39(62-25)68-44-27(3)64-41(22-34(44)60-11)70-45-28(4)65-40(23-35(45)61-12)69-43-26(2)63-38(21-33(43)59-10)67-31-14-15-47(6)30(19-31)13-16-50(56)36(47)24-37(66-29(5)52)49(8)48(7,46(54)55)17-18-51(49,50)57/h12-19,31-34,37-43,45-52,60,63-64H,20-30H2,1-11H3,(H,61,62);16,31-34,37-43,45-52,60-62H,17-28H2,1-15H3;13,25-28,31-45,53,56-57H,14-24H2,1-12H3,(H,54,55)/b18-17+;;/t;31-,32+,33+,34-,37-,38+,39-,40-,41-,42+,43+,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57-;/m.0./s1.
What are the key properties of [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
[(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 3151.85 g/mol, XLogP of 16.86, 46 rotatable bonds, 11 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,12R,13S,14S,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-3-enoate;12-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid;8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13,17-trimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 158195910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).