13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C37H40F3NO5S — CID 3512919

IUPAC13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC25CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O5)C3(C)CCC(O)C4)s1
InChIInChI=1S/C37H40F3NO5S/c1-22-4-9-27(47-22)30(43)26-19-34-16-17-36(26)28(32(34,2)13-10-24(42)18-34)11-14-33(3)29(36)12-15-35(33)21-41(31(44)46-35)20-23-5-7-25(8-6-23)45-37(38,39)40/h4-9,16-17,19,24,28-29,42H,10-15,18,20-21H2,1-3H3
InChIKeyDYODWCDEAKBWOL-UHFFFAOYSA-N
MW667.79 g/mol
LogP8.39
Rot. Bonds5

About 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3512919) has the molecular formula C37H40F3NO5S and a molecular weight of 667.79 g/mol. Its IUPAC name is 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 Name13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID3512919
Molecular FormulaC37H40F3NO5S
Molecular Weight667.79 g/mol
Exact Mass667.26
IUPAC Name13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC25CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O5)C3(C)CCC(O)C4)s1
InChIInChI=1S/C37H40F3NO5S/c1-22-4-9-27(47-22)30(43)26-19-34-16-17-36(26)28(32(34,2)13-10-24(42)18-34)11-14-33(3)29(36)12-15-35(33)21-41(31(44)46-35)20-23-5-7-25(8-6-23)45-37(38,39)40/h4-9,16-17,19,24,28-29,42H,10-15,18,20-21H2,1-3H3
InChIKeyDYODWCDEAKBWOL-UHFFFAOYSA-N
XLogP8.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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

N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
CID 3264819
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3303248
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3333019
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3333708
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3396306
N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3454001
N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
CID 3505642
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3542418
13'-Hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3573739
1-Benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3594080
1-Benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3602549
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3615336

Frequently Asked Questions

What is the IUPAC name of 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3512919) is 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is Cc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC25CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O5)C3(C)CCC(O)C4)s1.
What is the InChIKey of 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 DYODWCDEAKBWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3NO5S/c1-22-4-9-27(47-22)30(43)26-19-34-16-17-36(26)28(32(34,2)13-10-24(42)18-34)11-14-33(3)29(36)12-15-35(33)21-41(31(44)46-35)20-23-5-7-25(8-6-23)45-37(38,39)40/h4-9,16-17,19,24,28-29,42H,10-15,18,20-21H2,1-3H3.
What are the key properties of 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 667.79 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 3512919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).