S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

C32H46O6S — CID 50990221

About S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate (PubChem CID 50990221) has the molecular formula C32H46O6S and a molecular weight of 558.78 g/mol. Its IUPAC name is S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate.

Molecular Properties

• Compound Name: S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
• PubChem CID: 50990221
• Molecular Formula: C32H46O6S
• Molecular Weight: 558.78 g/mol
• Exact Mass: 558.30
• IUPAC Name: S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
• SMILES: CSC(=O)CC12OC([C@H](C)C3CCC4C5C(O)CC6=CC(=O)C=C[C@]6(C)C5CC[C@@]43C)CC(C)(O1)C(C)(C)O2
• InChI: InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21?,22?,23?,24?,25?,27?,29+,30-,31?,32?/m1/s1
• InChIKey: GOWJWMZOBOZFNW-LMLGFRAQSA-N
• XLogP: 5.82
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?

The IUPAC name of S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate (CID 50990221) is S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate.

What is the SMILES notation for S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?

The canonical SMILES for S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate is CSC(=O)CC12OC([C@H](C)C3CCC4C5C(O)CC6=CC(=O)C=C[C@]6(C)C5CC[C@@]43C)CC(C)(O1)C(C)(C)O2.

What is the InChIKey of S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?

The InChIKey is GOWJWMZOBOZFNW-LMLGFRAQSA-N. The full InChI is InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21?,22?,23?,24?,25?,27?,29+,30-,31?,32?/m1/s1.

What are the key properties of S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?

S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate has a molecular weight of 558.78 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate is sourced from PubChem (CID 50990221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).