[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

C58H86O19 — CID 101032450

About [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (PubChem CID 101032450) has the molecular formula C58H86O19 and a molecular weight of 1087.31 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 101032450
• Molecular Formula: C58H86O19
• Molecular Weight: 1087.31 g/mol
• Exact Mass: 1086.58
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)CC(O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/c6ccccc6)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C58H86O19/c1-30(59)38-21-24-58(64)56(38,7)43(74-44(60)18-17-35-15-13-12-14-16-35)29-42-55(6)22-20-37(25-36(55)19-23-57(42,58)63)73-45-26-39(65-8)50(32(3)69-45)75-46-27-40(66-9)51(33(4)70-46)76-47-28-41(67-10)52(34(5)71-47)77-54-49(62)53(68-11)48(61)31(2)72-54/h12-19,31-34,37-43,45-54,61-64H,20-29H2,1-11H3/b18-17+/t31-,32-,33-,34-,37+,38+,39+,40+,41-,42-,43-,45?,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-/m1/s1
• InChIKey: HJNZDAJLZVYELM-ZQVBNFQASA-N
• XLogP: 5.09
• TPSA: 235.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.31
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (CID 101032450) is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)CC(O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/c6ccccc6)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is HJNZDAJLZVYELM-ZQVBNFQASA-N. The full InChI is InChI=1S/C58H86O19/c1-30(59)38-21-24-58(64)56(38,7)43(74-44(60)18-17-35-15-13-12-14-16-35)29-42-55(6)22-20-37(25-36(55)19-23-57(42,58)63)73-45-26-39(65-8)50(32(3)69-45)75-46-27-40(66-9)51(33(4)70-46)76-47-28-41(67-10)52(34(5)71-47)77-54-49(62)53(68-11)48(61)31(2)72-54/h12-19,31-34,37-43,45-54,61-64H,20-29H2,1-11H3/b18-17+/t31-,32-,33-,34-,37+,38+,39+,40+,41-,42-,43-,45?,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1087.31 g/mol, XLogP of 5.09, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 101032450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).