[(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate

C48H80O8 — CID 11274324

About [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate

[(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate (PubChem CID 11274324) has the molecular formula C48H80O8 and a molecular weight of 785.16 g/mol. Its IUPAC name is [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate.

Molecular Properties

• Compound Name: [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate
• PubChem CID: 11274324
• Molecular Formula: C48H80O8
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.59
• IUPAC Name: [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate
• SMILES: CCCCCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C48H80O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-43(52)56-42(28-29-44(2,3)53)47(6,54)41-27-31-48(55)36-32-38(49)37-33-39(50)40(51)34-45(37,4)35(36)26-30-46(41,48)5/h14-15,17-18,32,35,37,39-42,50-51,53-55H,7-13,16,19-31,33-34H2,1-6H3/b15-14+,18-17-/t35?,37?,39-,40+,41+,42-,45-,46-,47+,48-/m1/s1
• InChIKey: DJYNTEGKOLIGRA-QHOWRGNTSA-N
• XLogP: 9.39
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate?

The IUPAC name of [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate (CID 11274324) is [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate.

What is the SMILES notation for [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate?

The canonical SMILES for [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate is CCCCCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate?

The InChIKey is DJYNTEGKOLIGRA-QHOWRGNTSA-N. The full InChI is InChI=1S/C48H80O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-43(52)56-42(28-29-44(2,3)53)47(6,54)41-27-31-48(55)36-32-38(49)37-33-39(50)40(51)34-45(37,4)35(36)26-30-46(41,48)5/h14-15,17-18,32,35,37,39-42,50-51,53-55H,7-13,16,19-31,33-34H2,1-6H3/b15-14+,18-17-/t35?,37?,39-,40+,41+,42-,45-,46-,47+,48-/m1/s1.

What are the key properties of [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate?

[(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate has a molecular weight of 785.16 g/mol, XLogP of 9.39, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12E)-henicosa-9,12-dienoate is sourced from PubChem (CID 11274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).