[(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C46H56O5 — CID 90674746

About [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 90674746) has the molecular formula C46H56O5 and a molecular weight of 688.95 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 90674746
• Molecular Formula: C46H56O5
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.41
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C46H56O5/c1-28(47)49-41-18-17-39-37-14-11-31-27-33(20-23-44(31,2)40(37)22-25-46(39,41)4)50-42-19-16-38-36-13-10-30-26-32(51-43(48)29-8-6-5-7-9-29)12-15-34(30)35(36)21-24-45(38,42)3/h5-9,12,15,20,23,26-27,31,35-42H,10-11,13-14,16-19,21-22,24-25H2,1-4H3/t31-,35+,36+,37-,38-,39-,40-,41-,42-,44-,45-,46-/m0/s1
• InChIKey: KBLBEQPEADYXLK-RXJNGWNFSA-N
• XLogP: 10.39
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90674746) is [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is KBLBEQPEADYXLK-RXJNGWNFSA-N. The full InChI is InChI=1S/C46H56O5/c1-28(47)49-41-18-17-39-37-14-11-31-27-33(20-23-44(31,2)40(37)22-25-46(39,41)4)50-42-19-16-38-36-13-10-30-26-32(51-43(48)29-8-6-5-7-9-29)12-15-34(30)35(36)21-24-45(38,42)3/h5-9,12,15,20,23,26-27,31,35-42H,10-11,13-14,16-19,21-22,24-25H2,1-4H3/t31-,35+,36+,37-,38-,39-,40-,41-,42-,44-,45-,46-/m0/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 688.95 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 90674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).