[3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate

C29H46O8S2Si — CID 54285255

About [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate

[3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 54285255) has the molecular formula C29H46O8S2Si and a molecular weight of 614.90 g/mol. Its IUPAC name is [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate
• PubChem CID: 54285255
• Molecular Formula: C29H46O8S2Si
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.24
• IUPAC Name: [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C[C@H](C(CCOS(C)(=O)=O)OS(C)(=O)=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C29H46O8S2Si/c1-28(2,3)40(7,8)37-20-9-10-21-19(17-20)18-23(25(36-39(6,33)34)14-16-35-38(5,31)32)27-22(21)13-15-29(4)24(27)11-12-26(29)30/h9-10,17,22-25,27H,11-16,18H2,1-8H3/t22-,23-,24+,25?,27+,29+/m1/s1
• InChIKey: RTQKXKPUELUBTR-JXDGWKJRSA-N
• XLogP: 5.43
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate?

The IUPAC name of [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate (CID 54285255) is [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate.

What is the SMILES notation for [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate?

The canonical SMILES for [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C[C@H](C(CCOS(C)(=O)=O)OS(C)(=O)=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate?

The InChIKey is RTQKXKPUELUBTR-JXDGWKJRSA-N. The full InChI is InChI=1S/C29H46O8S2Si/c1-28(2,3)40(7,8)37-20-9-10-21-19(17-20)18-23(25(36-39(6,33)34)14-16-35-38(5,31)32)27-22(21)13-15-29(4)24(27)11-12-26(29)30/h9-10,17,22-25,27H,11-16,18H2,1-8H3/t22-,23-,24+,25?,27+,29+/m1/s1.

What are the key properties of [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate?

[3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 614.90 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7S,8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-3-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 54285255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).