[(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

C37H66O3Si2 — CID 57183656

About [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

[(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57183656) has the molecular formula C37H66O3Si2 and a molecular weight of 615.10 g/mol. Its IUPAC name is [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 57183656
• Molecular Formula: C37H66O3Si2
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.46
• IUPAC Name: [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=CCCOC(C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H66O3Si2/c1-15-16-23-38-26(2)30-19-20-31-29-18-17-27-24-28(39-41(11,12)34(3,4)5)25-33(40-42(13,14)35(6,7)8)37(27,10)32(29)21-22-36(30,31)9/h15,17-18,26,28,30-33H,1,16,19-25H2,2-14H3/t26?,28?,30-,31+,32+,33?,36-,37+/m1/s1
• InChIKey: ISEZNSZVLQIJGR-NKQRSDOQSA-N
• XLogP: 10.86
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (CID 57183656) is [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is C=CCCOC(C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is ISEZNSZVLQIJGR-NKQRSDOQSA-N. The full InChI is InChI=1S/C37H66O3Si2/c1-15-16-23-38-26(2)30-19-20-31-29-18-17-27-24-28(39-41(11,12)34(3,4)5)25-33(40-42(13,14)35(6,7)8)37(27,10)32(29)21-22-36(30,31)9/h15,17-18,26,28,30-33H,1,16,19-25H2,2-14H3/t26?,28?,30-,31+,32+,33?,36-,37+/m1/s1.

What are the key properties of [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

[(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 615.10 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57183656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).