(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C40H51NO4 — CID 6728856

IUPAC(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(C[C@@H]2CC[C@H]4C[C@@H]2C4(C)C)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C40H51NO4/c1-26-9-8-19-39(4)34(18-20-40(39)25-41(37(44)45-40)24-29-14-15-30-23-35(29)38(30,2)3)32-17-13-27(21-31(42)16-12-26)22-33(32)36(43)28-10-6-5-7-11-28/h5-7,9-11,13,17,22,29-31,34-35,42H,8,12,14-16,18-21,23-25H2,1-4H3/t29-,30-,31-,34-,35-,39-,40+/m0/s1
InChIKeyPPZYFDSLQRFJMS-QYZFZHBRSA-N
MW609.85 g/mol
LogP8.49
Rot. Bonds4

About (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728856) has the molecular formula C40H51NO4 and a molecular weight of 609.85 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID6728856
Molecular FormulaC40H51NO4
Molecular Weight609.85 g/mol
Exact Mass609.38
IUPAC Name(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(C[C@@H]2CC[C@H]4C[C@@H]2C4(C)C)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C40H51NO4/c1-26-9-8-19-39(4)34(18-20-40(39)25-41(37(44)45-40)24-29-14-15-30-23-35(29)38(30,2)3)32-17-13-27(21-31(42)16-12-26)22-33(32)36(43)28-10-6-5-7-11-28/h5-7,9-11,13,17,22,29-31,34-35,42H,8,12,14-16,18-21,23-25H2,1-4H3/t29-,30-,31-,34-,35-,39-,40+/m0/s1
InChIKeyPPZYFDSLQRFJMS-QYZFZHBRSA-N
XLogP8.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The IUPAC name of (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728856) is (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.
What is the SMILES notation for (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The canonical SMILES for (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(C[C@@H]2CC[C@H]4C[C@@H]2C4(C)C)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is PPZYFDSLQRFJMS-QYZFZHBRSA-N. The full InChI is InChI=1S/C40H51NO4/c1-26-9-8-19-39(4)34(18-20-40(39)25-41(37(44)45-40)24-29-14-15-30-23-35(29)38(30,2)3)32-17-13-27(21-31(42)16-12-26)22-33(32)36(43)28-10-6-5-7-11-28/h5-7,9-11,13,17,22,29-31,34-35,42H,8,12,14-16,18-21,23-25H2,1-4H3/t29-,30-,31-,34-,35-,39-,40+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
(2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 609.85 g/mol, XLogP of 8.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S,6'S,13'S)-17'-benzoyl-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 6728856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).