[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C38H48F3NO5 — CID 135032074

IUPAC[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CC/C(=C\CCN5C(=O)c6ccccc6C5=O)C(F)(F)F)[C@@]4(C)CC(=O)[C@@H]32)C1
InChIInChI=1S/C38H48F3NO5/c1-22(11-12-24(38(39,40)41)8-7-19-42-34(45)27-9-5-6-10-28(27)35(42)46)30-15-16-31-29-14-13-25-20-26(47-23(2)43)17-18-36(25,3)33(29)32(44)21-37(30,31)4/h5-6,8-10,22,25-26,29-31,33H,7,11-21H2,1-4H3/b24-8+/t22-,25?,26-,29?,30-,31+,33-,36+,37-/m1/s1
InChIKeyAHMDCTIIBFWPTN-ZQFABAMGSA-N
MW655.80 g/mol
LogP8.35
Rot. Bonds8

About [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 135032074) has the molecular formula C38H48F3NO5 and a molecular weight of 655.80 g/mol. Its IUPAC name is [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID135032074
Molecular FormulaC38H48F3NO5
Molecular Weight655.80 g/mol
Exact Mass655.35
IUPAC Name[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CC/C(=C\CCN5C(=O)c6ccccc6C5=O)C(F)(F)F)[C@@]4(C)CC(=O)[C@@H]32)C1
InChIInChI=1S/C38H48F3NO5/c1-22(11-12-24(38(39,40)41)8-7-19-42-34(45)27-9-5-6-10-28(27)35(42)46)30-15-16-31-29-14-13-25-20-26(47-23(2)43)17-18-36(25,3)33(29)32(44)21-37(30,31)4/h5-6,8-10,22,25-26,29-31,33H,7,11-21H2,1-4H3/b24-8+/t22-,25?,26-,29?,30-,31+,33-,36+,37-/m1/s1
InChIKeyAHMDCTIIBFWPTN-ZQFABAMGSA-N
XLogP8.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 135032074) is [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CC/C(=C\CCN5C(=O)c6ccccc6C5=O)C(F)(F)F)[C@@]4(C)CC(=O)[C@@H]32)C1.
What is the InChIKey of [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is AHMDCTIIBFWPTN-ZQFABAMGSA-N. The full InChI is InChI=1S/C38H48F3NO5/c1-22(11-12-24(38(39,40)41)8-7-19-42-34(45)27-9-5-6-10-28(27)35(42)46)30-15-16-31-29-14-13-25-20-26(47-23(2)43)17-18-36(25,3)33(29)32(44)21-37(30,31)4/h5-6,8-10,22,25-26,29-31,33H,7,11-21H2,1-4H3/b24-8+/t22-,25?,26-,29?,30-,31+,33-,36+,37-/m1/s1.
What are the key properties of [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 655.80 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 135032074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).