(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

C30H48N2O3S — CID 58054762

IUPAC(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
SMILESC=S(C)(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CNC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C30H48N2O3S/c1-18-13-26-28(32(17-18)36(5,6)34)20(3)30(35-26)12-9-22-23-8-7-21-16-31-27(33)10-11-29(21,4)25(23)14-24(22)19(2)15-30/h18,20-23,25-26,28H,5,7-17H2,1-4,6H3,(H,31,33)/t18-,20+,21+,22-,23-,25-,26+,28-,29-,30-,36?/m0/s1
InChIKeyPQTORHZTOOINSV-UWBCZLTNSA-N
MW516.79 g/mol
LogP4.81
Rot. Bonds1

About (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (PubChem CID 58054762) has the molecular formula C30H48N2O3S and a molecular weight of 516.79 g/mol. Its IUPAC name is (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.

Molecular Properties

Compound Name(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
PubChem CID58054762
Molecular FormulaC30H48N2O3S
Molecular Weight516.79 g/mol
Exact Mass516.34
IUPAC Name(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
SMILESC=S(C)(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CNC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C30H48N2O3S/c1-18-13-26-28(32(17-18)36(5,6)34)20(3)30(35-26)12-9-22-23-8-7-21-16-31-27(33)10-11-29(21,4)25(23)14-24(22)19(2)15-30/h18,20-23,25-26,28H,5,7-17H2,1-4,6H3,(H,31,33)/t18-,20+,21+,22-,23-,25-,26+,28-,29-,30-,36?/m0/s1
InChIKeyPQTORHZTOOINSV-UWBCZLTNSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The IUPAC name of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (CID 58054762) is (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.
What is the SMILES notation for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The canonical SMILES for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is C=S(C)(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CNC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.
What is the InChIKey of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The InChIKey is PQTORHZTOOINSV-UWBCZLTNSA-N. The full InChI is InChI=1S/C30H48N2O3S/c1-18-13-26-28(32(17-18)36(5,6)34)20(3)30(35-26)12-9-22-23-8-7-21-16-31-27(33)10-11-29(21,4)25(23)14-24(22)19(2)15-30/h18,20-23,25-26,28H,5,7-17H2,1-4,6H3,(H,31,33)/t18-,20+,21+,22-,23-,25-,26+,28-,29-,30-,36?/m0/s1.
What are the key properties of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one has a molecular weight of 516.79 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is sourced from PubChem (CID 58054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).