[(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane

C45H84O3Si3 — CID 67604979

About [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 67604979) has the molecular formula C45H84O3Si3 and a molecular weight of 757.42 g/mol. Its IUPAC name is [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 67604979
• Molecular Formula: C45H84O3Si3
• Molecular Weight: 757.42 g/mol
• Exact Mass: 756.57
• IUPAC Name: [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@H](/C=C/CC(C)(C)O[Si](C)(C)C(C)(C)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/C45H84O3Si3/c1-32(22-21-28-43(11,12)48-51(19,20)42(8,9)10)36-25-26-37-35-24-23-33-30-34(46-49(15,16)40(2,3)4)31-39(47-50(17,18)41(5,6)7)45(33,14)38(35)27-29-44(36,37)13/h21-24,32,34,36-39H,25-31H2,1-20H3/b22-21+/t32-,34?,36-,37+,38+,39?,44-,45+/m1/s1
• InChIKey: WTJNDYIKVFWQKO-QLTSLZMKSA-N
• XLogP: 14.26
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.42
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 67604979) is [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane is C[C@H](/C=C/CC(C)(C)O[Si](C)(C)C(C)(C)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 [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is WTJNDYIKVFWQKO-QLTSLZMKSA-N. The full InChI is InChI=1S/C45H84O3Si3/c1-32(22-21-28-43(11,12)48-51(19,20)42(8,9)10)36-25-26-37-35-24-23-33-30-34(46-49(15,16)40(2,3)4)31-39(47-50(17,18)41(5,6)7)45(33,14)38(35)27-29-44(36,37)13/h21-24,32,34,36-39H,25-31H2,1-20H3/b22-21+/t32-,34?,36-,37+,38+,39?,44-,45+/m1/s1.

What are the key properties of [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?

[(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 757.42 g/mol, XLogP of 14.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67604979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).