(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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

C38H41NO4S2 — CID 6728930

IUPAC(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C38H41NO4S2/c1-25-7-5-17-37(2)32(15-18-38(37)24-39(36(42)43-38)19-16-29-9-6-20-44-29)30-14-12-26(21-28(40)13-11-25)22-31(30)35(41)34-23-27-8-3-4-10-33(27)45-34/h3-4,6-10,12,14,20,22-23,28,32,40H,5,11,13,15-19,21,24H2,1-2H3/t28-,32-,37-,38+/m0/s1
InChIKeyOMAXFWIGRPNNPQ-WITBYQNTSA-N
MW639.88 g/mol
LogP8.93
Rot. Bonds5

About (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 6728930) has the molecular formula C38H41NO4S2 and a molecular weight of 639.88 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 CID6728930
Molecular FormulaC38H41NO4S2
Molecular Weight639.88 g/mol
Exact Mass639.25
IUPAC Name(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C38H41NO4S2/c1-25-7-5-17-37(2)32(15-18-38(37)24-39(36(42)43-38)19-16-29-9-6-20-44-29)30-14-12-26(21-28(40)13-11-25)22-31(30)35(41)34-23-27-8-3-4-10-33(27)45-34/h3-4,6-10,12,14,20,22-23,28,32,40H,5,11,13,15-19,21,24H2,1-2H3/t28-,32-,37-,38+/m0/s1
InChIKeyOMAXFWIGRPNNPQ-WITBYQNTSA-N
XLogP8.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 58.93
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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 6728930) is (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 OMAXFWIGRPNNPQ-WITBYQNTSA-N. The full InChI is InChI=1S/C38H41NO4S2/c1-25-7-5-17-37(2)32(15-18-38(37)24-39(36(42)43-38)19-16-29-9-6-20-44-29)30-14-12-26(21-28(40)13-11-25)22-31(30)35(41)34-23-27-8-3-4-10-33(27)45-34/h3-4,6-10,12,14,20,22-23,28,32,40H,5,11,13,15-19,21,24H2,1-2H3/t28-,32-,37-,38+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 639.88 g/mol, XLogP of 8.93, 5 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)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-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 6728930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).