[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate

C45H72O4Si — CID 169446412

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 169446412) has the molecular formula C45H72O4Si and a molecular weight of 705.15 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 169446412
• Molecular Formula: C45H72O4Si
• Molecular Weight: 705.15 g/mol
• Exact Mass: 704.52
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(O[Si](C)(C)C(C)(C)C)c(OC)c5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C45H72O4Si/c1-13-33(30(2)3)17-14-31(4)37-20-21-38-36-19-18-34-29-35(24-26-44(34,8)39(36)25-27-45(37,38)9)48-42(46)23-16-32-15-22-40(41(28-32)47-10)49-50(11,12)43(5,6)7/h15-16,18,22-23,28,30-31,33,35-39H,13-14,17,19-21,24-27,29H2,1-12H3/b23-16+/t31-,33-,35+,36+,37-,38+,39+,44+,45-/m1/s1
• InChIKey: CEFLDDPOCSTKDX-MAVJRIMPSA-N
• XLogP: 12.68
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.15
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 169446412) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(O[Si](C)(C)C(C)(C)C)c(OC)c5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate?

The InChIKey is CEFLDDPOCSTKDX-MAVJRIMPSA-N. The full InChI is InChI=1S/C45H72O4Si/c1-13-33(30(2)3)17-14-31(4)37-20-21-38-36-19-18-34-29-35(24-26-44(34,8)39(36)25-27-45(37,38)9)48-42(46)23-16-32-15-22-40(41(28-32)47-10)49-50(11,12)43(5,6)7/h15-16,18,22-23,28,30-31,33,35-39H,13-14,17,19-21,24-27,29H2,1-12H3/b23-16+/t31-,33-,35+,36+,37-,38+,39+,44+,45-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate?

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 705.15 g/mol, XLogP of 12.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 169446412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).