S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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

C32H46O7S — CID 162967297

About S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 162967297) has the molecular formula C32H46O7S and a molecular weight of 574.78 g/mol. Its IUPAC name is S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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: 162967297
• Molecular Formula: C32H46O7S
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.30
• IUPAC Name: S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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)[C@H](O)[C@@]12O[C@@H]([C@@H](C)[C@@H]3CC[C@@H]4[C@@H]5[C@H](O)CC6=CC(=O)C=C[C@@]6(C)[C@H]5CC[C@@]43C)C[C@@](C)(O1)C(C)(C)O2
• InChI: InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3/t17-,20-,21+,22-,23+,24+,25-,26-,29+,30+,31+,32-/m0/s1
• InChIKey: IEAFGRSTVJUPIC-CKDXGTJSSA-N
• XLogP: 4.79
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 162967297) is S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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)[C@H](O)[C@@]12O[C@@H]([C@@H](C)[C@@H]3CC[C@@H]4[C@@H]5[C@H](O)CC6=CC(=O)C=C[C@@]6(C)[C@H]5CC[C@@]43C)C[C@@](C)(O1)C(C)(C)O2.

What is the InChIKey of S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 IEAFGRSTVJUPIC-CKDXGTJSSA-N. The full InChI is InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3/t17-,20-,21+,22-,23+,24+,25-,26-,29+,30+,31+,32-/m0/s1.

What are the key properties of S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 574.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 162967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).