[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C39H58O6SSi — CID 14352484

About [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 14352484) has the molecular formula C39H58O6SSi and a molecular weight of 683.04 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 14352484
• Molecular Formula: C39H58O6SSi
• Molecular Weight: 683.04 g/mol
• Exact Mass: 682.37
• IUPAC Name: [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: COC1(O[Si](C)(C)C(C)(C)C)OC=C([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)CC1Sc1ccccc1
• InChI: InChI=1S/C39H58O6SSi/c1-25(40)44-28-19-20-37(5)27(22-28)15-16-30-32-18-17-31(38(32,6)34(41)23-33(30)37)26-21-35(46-29-13-11-10-12-14-29)39(42-7,43-24-26)45-47(8,9)36(2,3)4/h10-14,24,27-28,30-33,35H,15-23H2,1-9H3/t27-,28+,30+,31-,32+,33+,35?,37+,38-,39?/m1/s1
• InChIKey: ZBZWOBGHWWVDRV-JCMDFSRLSA-N
• XLogP: 9.54
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.04
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 14352484) is [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is COC1(O[Si](C)(C)C(C)(C)C)OC=C([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)CC1Sc1ccccc1.

What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is ZBZWOBGHWWVDRV-JCMDFSRLSA-N. The full InChI is InChI=1S/C39H58O6SSi/c1-25(40)44-28-19-20-37(5)27(22-28)15-16-30-32-18-17-31(38(32,6)34(41)23-33(30)37)26-21-35(46-29-13-11-10-12-14-29)39(42-7,43-24-26)45-47(8,9)36(2,3)4/h10-14,24,27-28,30-33,35H,15-23H2,1-9H3/t27-,28+,30+,31-,32+,33+,35?,37+,38-,39?/m1/s1.

What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 683.04 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 14352484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).