[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C48H56O10 — CID 162645618

IUPAC[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)(O)CC[C@@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H56O10/c1-44(2,53)24-23-40(58-43(52)32-19-13-8-14-20-32)47(5,54)39-22-26-48(55)34-27-36(49)35-28-37(56-41(50)30-15-9-6-10-16-30)38(57-42(51)31-17-11-7-12-18-31)29-45(35,3)33(34)21-25-46(39,48)4/h6-20,27,33,35,37-40,53-55H,21-26,28-29H2,1-5H3/t33-,35-,37+,38-,39-,40+,45+,46+,47+,48+/m0/s1
InChIKeyCMJUWAQCESOGIN-XIBFKHAZSA-N
MW792.97 g/mol
LogP7.45
Rot. Bonds11

About [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 162645618) has the molecular formula C48H56O10 and a molecular weight of 792.97 g/mol. Its IUPAC name is [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID162645618
Molecular FormulaC48H56O10
Molecular Weight792.97 g/mol
Exact Mass792.39
IUPAC Name[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)(O)CC[C@@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H56O10/c1-44(2,53)24-23-40(58-43(52)32-19-13-8-14-20-32)47(5,54)39-22-26-48(55)34-27-36(49)35-28-37(56-41(50)30-15-9-6-10-16-30)38(57-42(51)31-17-11-7-12-18-31)29-45(35,3)33(34)21-25-46(39,48)4/h6-20,27,33,35,37-40,53-55H,21-26,28-29H2,1-5H3/t33-,35-,37+,38-,39-,40+,45+,46+,47+,48+/m0/s1
InChIKeyCMJUWAQCESOGIN-XIBFKHAZSA-N
XLogP7.45
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 162645618) is [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(C)(O)CC[C@@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is CMJUWAQCESOGIN-XIBFKHAZSA-N. The full InChI is InChI=1S/C48H56O10/c1-44(2,53)24-23-40(58-43(52)32-19-13-8-14-20-32)47(5,54)39-22-26-48(55)34-27-36(49)35-28-37(56-41(50)30-15-9-6-10-16-30)38(57-42(51)31-17-11-7-12-18-31)29-45(35,3)33(34)21-25-46(39,48)4/h6-20,27,33,35,37-40,53-55H,21-26,28-29H2,1-5H3/t33-,35-,37+,38-,39-,40+,45+,46+,47+,48+/m0/s1.
What are the key properties of [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 792.97 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,9R,10R,13R,14S,17S)-2-benzoyloxy-17-[(2R,3R)-3-benzoyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 162645618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).