[(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate

C45H66O15 — CID 132520080

About [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate

[(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate (PubChem CID 132520080) has the molecular formula C45H66O15 and a molecular weight of 847.01 g/mol. Its IUPAC name is [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate
• PubChem CID: 132520080
• Molecular Formula: C45H66O15
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.44
• IUPAC Name: [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate
• SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@]6(C)[C@](O)(CC[C@@]6(O)[C@H](C)OC(=O)/C=C/C=C/c6ccccc6)[C@]5(O)C[C@@H](O)[C@@]4(O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C45H66O15/c1-25-38(50)31(55-6)21-37(56-25)60-39-26(2)57-36(20-30(39)46)59-29-16-17-40(4)32-22-33(47)41(5)42(51,18-19-45(41,54)43(32,52)24-34(48)44(40,53)23-29)27(3)58-35(49)15-11-10-14-28-12-8-7-9-13-28/h7-15,25-27,29-34,36-39,46-48,50-54H,16-24H2,1-6H3/b14-10+,15-11+/t25-,26-,27+,29+,30+,31+,32-,33-,34-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1
• InChIKey: OTWOBZCKCUIJJH-DLNLIHKQSA-N
• XLogP: 2.02
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate?

The IUPAC name of [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate (CID 132520080) is [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate.

What is the SMILES notation for [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate?

The canonical SMILES for [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate is CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@]6(C)[C@](O)(CC[C@@]6(O)[C@H](C)OC(=O)/C=C/C=C/c6ccccc6)[C@]5(O)C[C@@H](O)[C@@]4(O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate?

The InChIKey is OTWOBZCKCUIJJH-DLNLIHKQSA-N. The full InChI is InChI=1S/C45H66O15/c1-25-38(50)31(55-6)21-37(56-25)60-39-26(2)57-36(20-30(39)46)59-29-16-17-40(4)32-22-33(47)41(5)42(51,18-19-45(41,54)43(32,52)24-34(48)44(40,53)23-29)27(3)58-35(49)15-11-10-14-28-12-8-7-9-13-28/h7-15,25-27,29-34,36-39,46-48,50-54H,16-24H2,1-6H3/b14-10+,15-11+/t25-,26-,27+,29+,30+,31+,32-,33-,34-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1.

What are the key properties of [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate?

[(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate has a molecular weight of 847.01 g/mol, XLogP of 2.02, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,12,14,17-hexahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2E,4E)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 132520080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).