[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

C48H90O3Si3 — CID 10605351

IUPAC[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESC=CC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C48H90O3Si3/c1-16-27-40-44(49-52(17-2,18-3)19-4)36-38-29-30-39-42-32-31-41(37(11)28-26-34-46(12,13)51-54(23-8,24-9)25-10)47(42,14)35-33-43(39)48(38,15)45(40)50-53(20-5,21-6)22-7/h16,29-30,37,40-45H,1,17-28,31-36H2,2-15H3/t37-,40-,41-,42+,43+,44-,45+,47-,48+/m1/s1
InChIKeyLLSCSLNRVKPOPF-ZAFJNDQPSA-N
MW799.50 g/mol
LogP15.29
Rot. Bonds22

About [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (PubChem CID 10605351) has the molecular formula C48H90O3Si3 and a molecular weight of 799.50 g/mol. Its IUPAC name is [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
PubChem CID10605351
Molecular FormulaC48H90O3Si3
Molecular Weight799.50 g/mol
Exact Mass798.62
IUPAC Name[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESC=CC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C48H90O3Si3/c1-16-27-40-44(49-52(17-2,18-3)19-4)36-38-29-30-39-42-32-31-41(37(11)28-26-34-46(12,13)51-54(23-8,24-9)25-10)47(42,14)35-33-43(39)48(38,15)45(40)50-53(20-5,21-6)22-7/h16,29-30,37,40-45H,1,17-28,31-36H2,2-15H3/t37-,40-,41-,42+,43+,44-,45+,47-,48+/m1/s1
InChIKeyLLSCSLNRVKPOPF-ZAFJNDQPSA-N
XLogP15.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.50
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The IUPAC name of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (CID 10605351) is [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The canonical SMILES for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is C=CC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The InChIKey is LLSCSLNRVKPOPF-ZAFJNDQPSA-N. The full InChI is InChI=1S/C48H90O3Si3/c1-16-27-40-44(49-52(17-2,18-3)19-4)36-38-29-30-39-42-32-31-41(37(11)28-26-34-46(12,13)51-54(23-8,24-9)25-10)47(42,14)35-33-43(39)48(38,15)45(40)50-53(20-5,21-6)22-7/h16,29-30,37,40-45H,1,17-28,31-36H2,2-15H3/t37-,40-,41-,42+,43+,44-,45+,47-,48+/m1/s1.
What are the key properties of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane has a molecular weight of 799.50 g/mol, XLogP of 15.29, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-prop-2-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is sourced from PubChem (CID 10605351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).