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

C34H50O8S — CID 14160318

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

[7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 14160318) has the molecular formula C34H50O8S and a molecular weight of 618.83 g/mol. Its IUPAC name is [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

• Compound Name: [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
• PubChem CID: 14160318
• Molecular Formula: C34H50O8S
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.32
• IUPAC Name: [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
• SMILES: CSC(=O)CC12OC(C(C)C3CCC4C5C(O)CC6=CC(=O)CC(OC(C)=O)C6(C)C5CCC34C)CC(C)(O1)C(C)(C)O2
• InChI: InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3
• InChIKey: KUCBQRRCOMIUPW-UHFFFAOYSA-N
• XLogP: 5.59
• 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	618.83
LogP ≤ 5	5.59
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 [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate?

The IUPAC name of [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 14160318) is [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate.

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

The canonical SMILES for [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate is CSC(=O)CC12OC(C(C)C3CCC4C5C(O)CC6=CC(=O)CC(OC(C)=O)C6(C)C5CCC34C)CC(C)(O1)C(C)(C)O2.

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

The InChIKey is KUCBQRRCOMIUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3.

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

[7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 618.83 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 14160318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).