3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C38H40F3NO4 — CID 3597939

IUPAC3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C38H40F3NO4/c1-33-14-11-27(43)20-35(33)17-18-37(28(21-35)31(44)25-9-6-10-26(19-25)38(39,40)41)29(33)12-15-34(2)30(37)13-16-36(34)23-42(32(45)46-36)22-24-7-4-3-5-8-24/h3-10,17-19,21,27,29-30,43H,11-16,20,22-23H2,1-2H3
InChIKeyKABJDFZKWHMYLM-UHFFFAOYSA-N
MW631.74 g/mol
LogP8.14
Rot. Bonds4

About 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3597939) has the molecular formula C38H40F3NO4 and a molecular weight of 631.74 g/mol. Its IUPAC name is 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

Compound Name3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID3597939
Molecular FormulaC38H40F3NO4
Molecular Weight631.74 g/mol
Exact Mass631.29
IUPAC Name3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C38H40F3NO4/c1-33-14-11-27(43)20-35(33)17-18-37(28(21-35)31(44)25-9-6-10-26(19-25)38(39,40)41)29(33)12-15-34(2)30(37)13-16-36(34)23-42(32(45)46-36)22-24-7-4-3-5-8-24/h3-10,17-19,21,27,29-30,43H,11-16,20,22-23H2,1-2H3
InChIKeyKABJDFZKWHMYLM-UHFFFAOYSA-N
XLogP8.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56668475
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 56661532
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 56671871
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 56675259
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 56678581
[(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
tert-butyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate
CID 53344931
methyl 1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate
CID 53344933
methyl 4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]piperazine-1-carboxylate
CID 53344937
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345155
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345598
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-(2-phenylethyl)benzamide
CID 53345917

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The IUPAC name of 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3597939) is 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.
What is the SMILES notation for 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The canonical SMILES for 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is KABJDFZKWHMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3NO4/c1-33-14-11-27(43)20-35(33)17-18-37(28(21-35)31(44)25-9-6-10-26(19-25)38(39,40)41)29(33)12-15-34(2)30(37)13-16-36(34)23-42(32(45)46-36)22-24-7-4-3-5-8-24/h3-10,17-19,21,27,29-30,43H,11-16,20,22-23H2,1-2H3.
What are the key properties of 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 631.74 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3597939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).