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

C42H45NO4S — CID 6728938

IUPAC(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[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(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C42H45NO4S/c1-29-10-8-22-41(2)38(20-23-42(41)28-43(40(46)47-42)24-21-33-13-9-25-48-33)35-19-17-30(26-32(44)18-16-29)27-37(35)39(45)36-15-7-6-14-34(36)31-11-4-3-5-12-31/h3-7,9-15,17,19,25,27,32,38,44H,8,16,18,20-24,26,28H2,1-2H3/t32-,38-,41-,42+/m0/s1
InChIKeyICRQRUKZJUIDSC-SPMZNCNOSA-N
MW659.89 g/mol
LogP9.39
Rot. Bonds6

About (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728938) has the molecular formula C42H45NO4S and a molecular weight of 659.89 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID6728938
Molecular FormulaC42H45NO4S
Molecular Weight659.89 g/mol
Exact Mass659.31
IUPAC Name(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[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(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C42H45NO4S/c1-29-10-8-22-41(2)38(20-23-42(41)28-43(40(46)47-42)24-21-33-13-9-25-48-33)35-19-17-30(26-32(44)18-16-29)27-37(35)39(45)36-15-7-6-14-34(36)31-11-4-3-5-12-31/h3-7,9-15,17,19,25,27,32,38,44H,8,16,18,20-24,26,28H2,1-2H3/t32-,38-,41-,42+/m0/s1
InChIKeyICRQRUKZJUIDSC-SPMZNCNOSA-N
XLogP9.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.89
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728938) is (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[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(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is ICRQRUKZJUIDSC-SPMZNCNOSA-N. The full InChI is InChI=1S/C42H45NO4S/c1-29-10-8-22-41(2)38(20-23-42(41)28-43(40(46)47-42)24-21-33-13-9-25-48-33)35-19-17-30(26-32(44)18-16-29)27-37(35)39(45)36-15-7-6-14-34(36)31-11-4-3-5-12-31/h3-7,9-15,17,19,25,27,32,38,44H,8,16,18,20-24,26,28H2,1-2H3/t32-,38-,41-,42+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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 659.89 g/mol, XLogP of 9.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-(2-thiophen-2-ylethyl)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 6728938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).