[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate

C34H48O8S — CID 162974745

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

[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 162974745) has the molecular formula C34H48O8S and a molecular weight of 616.82 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 162974745
• Molecular Formula: C34H48O8S
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.31
• IUPAC Name: [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CSC(=O)C[C@@]12O[C@@H]([C@@H](C)[C@]3(O)CC[C@H]4[C@@H]5[C@H](OC(C)=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/C34H48O8S/c1-19(26-17-32(7)29(3,4)41-34(40-26,42-32)18-27(37)43-8)33(38)14-11-24-28-23(10-13-31(24,33)6)30(5)12-9-22(36)15-21(30)16-25(28)39-20(2)35/h9,12,15,19,23-26,28,38H,10-11,13-14,16-18H2,1-8H3/t19-,23+,24+,25-,26-,28-,30+,31+,32-,33-,34+/m1/s1
• InChIKey: DSBKDUUOWLCCKS-TWGMITRRSA-N
• XLogP: 5.51
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate (CID 162974745) is [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate.

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

The canonical SMILES for [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate is CSC(=O)C[C@@]12O[C@@H]([C@@H](C)[C@]3(O)CC[C@H]4[C@@H]5[C@H](OC(C)=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 [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is DSBKDUUOWLCCKS-TWGMITRRSA-N. The full InChI is InChI=1S/C34H48O8S/c1-19(26-17-32(7)29(3,4)41-34(40-26,42-32)18-27(37)43-8)33(38)14-11-24-28-23(10-13-31(24,33)6)30(5)12-9-22(36)15-21(30)16-25(28)39-20(2)35/h9,12,15,19,23-26,28,38H,10-11,13-14,16-18H2,1-8H3/t19-,23+,24+,25-,26-,28-,30+,31+,32-,33-,34+/m1/s1.

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

[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 616.82 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 162974745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).