[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate

C30H48O3 — CID 44631954

About [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate

[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate (PubChem CID 44631954) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate.

Molecular Properties

• Compound Name: [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate
• PubChem CID: 44631954
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate
• SMILES: CCCCCCCCCCC(=O)O[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
• InChI: InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-30(3)20-18-27-26-15-13-22-21-23(31)14-16-24(22)25(26)17-19-29(27,30)2/h21,24-27H,4-20H2,1-3H3/t24?,25?,26?,27?,29-,30-/m0/s1
• InChIKey: KPGLJTWXZGDCJC-HCKOMFQSSA-N
• XLogP: 7.96
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate?

The IUPAC name of [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate (CID 44631954) is [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate.

What is the SMILES notation for [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate?

The canonical SMILES for [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C.

What is the InChIKey of [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate?

The InChIKey is KPGLJTWXZGDCJC-HCKOMFQSSA-N. The full InChI is InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-30(3)20-18-27-26-15-13-22-21-23(31)14-16-24(22)25(26)17-19-29(27,30)2/h21,24-27H,4-20H2,1-3H3/t24?,25?,26?,27?,29-,30-/m0/s1.

What are the key properties of [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate?

[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate has a molecular weight of 456.71 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate is sourced from PubChem (CID 44631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).