[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

C47H74O14 — CID 58708347

About [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 58708347) has the molecular formula C47H74O14 and a molecular weight of 863.10 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 58708347
• Molecular Formula: C47H74O14
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.51
• IUPAC Name: [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1CC2C(CC=C3C[C@@H](OC4CC(OC)C(OC5CC(C)C(OC6OC(C)C(O)C(OC)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
• InChI: InChI=1S/C47H74O14/c1-12-23(2)43(51)59-35-21-33-32(47(52)18-16-31(25(4)48)46(35,47)9)14-13-29-20-30(15-17-45(29,33)8)58-37-22-34(53-10)41(28(7)56-37)60-36-19-24(3)40(27(6)55-36)61-44-39(50)42(54-11)38(49)26(5)57-44/h12-13,24,26-28,30-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t24?,26?,27?,28?,30-,31+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,44?,45-,46-,47-/m0/s1
• InChIKey: JOEONMBKKDVUIF-GDDNDZDHSA-N
• XLogP: 5.32
• TPSA: 177.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 58708347) is [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1CC2C(CC=C3C[C@@H](OC4CC(OC)C(OC5CC(C)C(OC6OC(C)C(O)C(OC)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C.

What is the InChIKey of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The InChIKey is JOEONMBKKDVUIF-GDDNDZDHSA-N. The full InChI is InChI=1S/C47H74O14/c1-12-23(2)43(51)59-35-21-33-32(47(52)18-16-31(25(4)48)46(35,47)9)14-13-29-20-30(15-17-45(29,33)8)58-37-22-34(53-10)41(28(7)56-37)60-36-19-24(3)40(27(6)55-36)61-44-39(50)42(54-11)38(49)26(5)57-44/h12-13,24,26-28,30-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t24?,26?,27?,28?,30-,31+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,44?,45-,46-,47-/m0/s1.

What are the key properties of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 863.10 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 58708347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).