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

C43H50O4 — CID 90674711

IUPAC[(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C43H50O4/c1-42-22-20-33-31-14-10-29(24-27(31)8-12-35(33)37(42)16-18-39(42)44)46-40-19-17-38-36-13-9-28-25-30(47-41(45)26-6-4-3-5-7-26)11-15-32(28)34(36)21-23-43(38,40)2/h3-8,11,15,24-25,31,33-38,40H,9-10,12-14,16-23H2,1-2H3/t31-,33+,34+,35+,36+,37-,38-,40-,42-,43-/m0/s1
InChIKeyVHHWGPWZOPWLBI-BQMNDLQQSA-N
MW630.87 g/mol
LogP9.78
Rot. Bonds4

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

[(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 90674711) has the molecular formula C43H50O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID90674711
Molecular FormulaC43H50O4
Molecular Weight630.87 g/mol
Exact Mass630.37
IUPAC Name[(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C43H50O4/c1-42-22-20-33-31-14-10-29(24-27(31)8-12-35(33)37(42)16-18-39(42)44)46-40-19-17-38-36-13-9-28-25-30(47-41(45)26-6-4-3-5-7-26)11-15-32(28)34(36)21-23-43(38,40)2/h3-8,11,15,24-25,31,33-38,40H,9-10,12-14,16-23H2,1-2H3/t31-,33+,34+,35+,36+,37-,38-,40-,42-,43-/m0/s1
InChIKeyVHHWGPWZOPWLBI-BQMNDLQQSA-N
XLogP9.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90674711) is [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is VHHWGPWZOPWLBI-BQMNDLQQSA-N. The full InChI is InChI=1S/C43H50O4/c1-42-22-20-33-31-14-10-29(24-27(31)8-12-35(33)37(42)16-18-39(42)44)46-40-19-17-38-36-13-9-28-25-30(47-41(45)26-6-4-3-5-7-26)11-15-32(28)34(36)21-23-43(38,40)2/h3-8,11,15,24-25,31,33-38,40H,9-10,12-14,16-23H2,1-2H3/t31-,33+,34+,35+,36+,37-,38-,40-,42-,43-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 630.87 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-13-methyl-17-[[(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 90674711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).