[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C47H58O5 — CID 90674707

About [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 90674707) has the molecular formula C47H58O5 and a molecular weight of 702.98 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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: 90674707
• Molecular Formula: C47H58O5
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.43
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H58O5/c1-5-43(48)52-42-20-18-39-37-15-12-31-28-33(21-24-45(31,2)40(37)23-26-47(39,42)4)50-41-19-17-38-36-14-11-30-27-32(51-44(49)29-9-7-6-8-10-29)13-16-34(30)35(36)22-25-46(38,41)3/h6-10,12-13,16,27-28,35-42H,5,11,14-15,17-26H2,1-4H3/t35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+/m1/s1
• InChIKey: IJPIEQZERJZKKE-OPLDIPDRSA-N
• XLogP: 10.93
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	10.93
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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 90674707) is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 IJPIEQZERJZKKE-OPLDIPDRSA-N. The full InChI is InChI=1S/C47H58O5/c1-5-43(48)52-42-20-18-39-37-15-12-31-28-33(21-24-45(31,2)40(37)23-26-47(39,42)4)50-41-19-17-38-36-14-11-30-27-32(51-44(49)29-9-7-6-8-10-29)13-16-34(30)35(36)22-25-46(38,41)3/h6-10,12-13,16,27-28,35-42H,5,11,14-15,17-26H2,1-4H3/t35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 702.98 g/mol, XLogP of 10.93, 6 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-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,7,8,9,11,12,14,15,16,17-decahydro-1H-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 90674707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).