(2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C45H49NO6 — CID 6728900

IUPAC(2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H]4c5ccc(cc5C(=O)c5ccc(-c6ccccc6)cc5)C[C@@H](O)CCC(C)=CCC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C45H49NO6/c1-30-9-8-23-44(2)40(22-24-45(44)29-46(43(49)52-45)28-35-18-20-37(50-3)27-41(35)51-4)38-21-13-31(25-36(47)19-12-30)26-39(38)42(48)34-16-14-33(15-17-34)32-10-6-5-7-11-32/h5-7,9-11,13-18,20-21,26-27,36,40,47H,8,12,19,22-25,28-29H2,1-4H3/t36-,40-,44-,45+/m0/s1
InChIKeyVQYFBQBWGMLMSU-AKYBHZTRSA-N
MW699.89 g/mol
LogP9.30
Rot. Bonds7

About (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728900) has the molecular formula C45H49NO6 and a molecular weight of 699.89 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID6728900
Molecular FormulaC45H49NO6
Molecular Weight699.89 g/mol
Exact Mass699.36
IUPAC Name(2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H]4c5ccc(cc5C(=O)c5ccc(-c6ccccc6)cc5)C[C@@H](O)CCC(C)=CCC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C45H49NO6/c1-30-9-8-23-44(2)40(22-24-45(44)29-46(43(49)52-45)28-35-18-20-37(50-3)27-41(35)51-4)38-21-13-31(25-36(47)19-12-30)26-39(38)42(48)34-16-14-33(15-17-34)32-10-6-5-7-11-32/h5-7,9-11,13-18,20-21,26-27,36,40,47H,8,12,19,22-25,28-29H2,1-4H3/t36-,40-,44-,45+/m0/s1
InChIKeyVQYFBQBWGMLMSU-AKYBHZTRSA-N
XLogP9.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728900) is (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is COc1ccc(CN2C[C@@]3(CC[C@H]4c5ccc(cc5C(=O)c5ccc(-c6ccccc6)cc5)C[C@@H](O)CCC(C)=CCC[C@@]43C)OC2=O)c(OC)c1.
What is the InChIKey of (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is VQYFBQBWGMLMSU-AKYBHZTRSA-N. The full InChI is InChI=1S/C45H49NO6/c1-30-9-8-23-44(2)40(22-24-45(44)29-46(43(49)52-45)28-35-18-20-37(50-3)27-41(35)51-4)38-21-13-31(25-36(47)19-12-30)26-39(38)42(48)34-16-14-33(15-17-34)32-10-6-5-7-11-32/h5-7,9-11,13-18,20-21,26-27,36,40,47H,8,12,19,22-25,28-29H2,1-4H3/t36-,40-,44-,45+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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 699.89 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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 6728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).