[(2R)-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] octadecanoate

C45H78O8 — CID 11973422

About [(2R)-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] octadecanoate

[(2R)-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] octadecanoate (PubChem CID 11973422) has the molecular formula C45H78O8 and a molecular weight of 747.11 g/mol. Its IUPAC name is [(2R)-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] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-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] octadecanoate
• PubChem CID: 11973422
• Molecular Formula: C45H78O8
• Molecular Weight: 747.11 g/mol
• Exact Mass: 746.57
• IUPAC Name: [(2R)-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] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(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/C45H78O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(49)53-39(25-26-41(2,3)50)44(6,51)38-24-28-45(52)33-29-35(46)34-30-36(47)37(48)31-42(34,4)32(33)23-27-43(38,45)5/h29,32,34,36-39,47-48,50-52H,7-28,30-31H2,1-6H3/t32?,34?,36-,37+,38+,39?,42-,43-,44-,45-/m1/s1
• InChIKey: UVOWKMPZDFLQSZ-KMVKICEVSA-N
• XLogP: 8.67
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.11
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-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] octadecanoate?

The IUPAC name of [(2R)-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] octadecanoate (CID 11973422) is [(2R)-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] octadecanoate.

What is the SMILES notation for [(2R)-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] octadecanoate?

The canonical SMILES for [(2R)-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] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(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 [(2R)-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] octadecanoate?

The InChIKey is UVOWKMPZDFLQSZ-KMVKICEVSA-N. The full InChI is InChI=1S/C45H78O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(49)53-39(25-26-41(2,3)50)44(6,51)38-24-28-45(52)33-29-35(46)34-30-36(47)37(48)31-42(34,4)32(33)23-27-43(38,45)5/h29,32,34,36-39,47-48,50-52H,7-28,30-31H2,1-6H3/t32?,34?,36-,37+,38+,39?,42-,43-,44-,45-/m1/s1.

What are the key properties of [(2R)-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] octadecanoate?

[(2R)-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] octadecanoate has a molecular weight of 747.11 g/mol, XLogP of 8.67, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-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] octadecanoate is sourced from PubChem (CID 11973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).