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

C37H60O3 — CID 90233650

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

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate (PubChem CID 90233650) has the molecular formula C37H60O3 and a molecular weight of 552.88 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
• PubChem CID: 90233650
• Molecular Formula: C37H60O3
• Molecular Weight: 552.88 g/mol
• Exact Mass: 552.45
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-34-23-22-32-31-21-20-29-28-30(38)24-26-36(29,2)33(31)25-27-37(32,34)3/h11-12,28,31-34H,4-10,13-27H2,1-3H3/b12-11-/t31-,32-,33-,34-,36-,37-/m0/s1
• InChIKey: SWBGYSKCVKYHCT-YJCOOKQZSA-N
• XLogP: 10.47
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate (CID 90233650) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is SWBGYSKCVKYHCT-YJCOOKQZSA-N. The full InChI is InChI=1S/C37H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-34-23-22-32-31-21-20-29-28-30(38)24-26-36(29,2)33(31)25-27-37(32,34)3/h11-12,28,31-34H,4-10,13-27H2,1-3H3/b12-11-/t31-,32-,33-,34-,36-,37-/m0/s1.

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

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate has a molecular weight of 552.88 g/mol, XLogP of 10.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 90233650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).