[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate

C35H33F3O6 — CID 10461309

IUPAC[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)(F)F)[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C35H33F3O6/c1-21(39)43-25-13-15-26-24(18-25)12-14-28-27(26)16-17-34(35(36,37)38)29(28)19-31(44-33(41)23-10-6-3-7-11-23)30(34)20-42-32(40)22-8-4-2-5-9-22/h2-11,13,15,18,27-31H,12,14,16-17,19-20H2,1H3/t27-,28-,29+,30-,31-,34-/m1/s1
InChIKeyMMNXIGYSLIRHKT-FRALSVSPSA-N
MW606.64 g/mol
LogP7.32
Rot. Bonds6

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

[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate (PubChem CID 10461309) has the molecular formula C35H33F3O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate.

Molecular Properties

Compound Name[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate
PubChem CID10461309
Molecular FormulaC35H33F3O6
Molecular Weight606.64 g/mol
Exact Mass606.22
IUPAC Name[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)(F)F)[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C35H33F3O6/c1-21(39)43-25-13-15-26-24(18-25)12-14-28-27(26)16-17-34(35(36,37)38)29(28)19-31(44-33(41)23-10-6-3-7-11-23)30(34)20-42-32(40)22-8-4-2-5-9-22/h2-11,13,15,18,27-31H,12,14,16-17,19-20H2,1H3/t27-,28-,29+,30-,31-,34-/m1/s1
InChIKeyMMNXIGYSLIRHKT-FRALSVSPSA-N
XLogP7.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate?
The IUPAC name of [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate (CID 10461309) is [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate.
What is the SMILES notation for [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate?
The canonical SMILES for [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate is CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)(F)F)[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]12.
What is the InChIKey of [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate?
The InChIKey is MMNXIGYSLIRHKT-FRALSVSPSA-N. The full InChI is InChI=1S/C35H33F3O6/c1-21(39)43-25-13-15-26-24(18-25)12-14-28-27(26)16-17-34(35(36,37)38)29(28)19-31(44-33(41)23-10-6-3-7-11-23)30(34)20-42-32(40)22-8-4-2-5-9-22/h2-11,13,15,18,27-31H,12,14,16-17,19-20H2,1H3/t27-,28-,29+,30-,31-,34-/m1/s1.
What are the key properties of [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate?
[(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate has a molecular weight of 606.64 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13R,14S,16R,17R)-3-acetyloxy-16-benzoyloxy-13-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl benzoate is sourced from PubChem (CID 10461309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).