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

C50H56O5 — CID 90674716

IUPAC[(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C50H56O5/c1-49-27-25-39-38-20-16-36(54-47(51)31-9-5-3-6-10-31)30-34(38)14-18-41(39)43(49)21-23-45(49)53-35-15-19-37-33(29-35)13-17-42-40(37)26-28-50(2)44(42)22-24-46(50)55-48(52)32-11-7-4-8-12-32/h3-13,16,20,29-30,37,39-46H,14-15,17-19,21-28H2,1-2H3/t37-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-/m0/s1
InChIKeyHPLKZJLPYPVBIV-DIRALYBOSA-N
MW736.99 g/mol
LogP11.44
Rot. Bonds6

About [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 90674716) has the molecular formula C50H56O5 and a molecular weight of 736.99 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID90674716
Molecular FormulaC50H56O5
Molecular Weight736.99 g/mol
Exact Mass736.41
IUPAC Name[(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C50H56O5/c1-49-27-25-39-38-20-16-36(54-47(51)31-9-5-3-6-10-31)30-34(38)14-18-41(39)43(49)21-23-45(49)53-35-15-19-37-33(29-35)13-17-42-40(37)26-28-50(2)44(42)22-24-46(50)55-48(52)32-11-7-4-8-12-32/h3-13,16,20,29-30,37,39-46H,14-15,17-19,21-28H2,1-2H3/t37-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-/m0/s1
InChIKeyHPLKZJLPYPVBIV-DIRALYBOSA-N
XLogP11.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.99
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 90674716) is [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is HPLKZJLPYPVBIV-DIRALYBOSA-N. The full InChI is InChI=1S/C50H56O5/c1-49-27-25-39-38-20-16-36(54-47(51)31-9-5-3-6-10-31)30-34(38)14-18-41(39)43(49)21-23-45(49)53-35-15-19-37-33(29-35)13-17-42-40(37)26-28-50(2)44(42)22-24-46(50)55-48(52)32-11-7-4-8-12-32/h3-13,16,20,29-30,37,39-46H,14-15,17-19,21-28H2,1-2H3/t37-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 736.99 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-3-[[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 90674716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).