(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C25H36O3Si — CID 91183164

IUPAC(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](C#CO[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21C=O
InChIInChI=1S/C25H36O3Si/c1-17-14-20(27)15-19-6-8-21-22-9-7-18(11-13-28-29(3,4)5)24(22,2)12-10-23(21)25(17,19)16-26/h15-18,21-23H,6-10,12,14H2,1-5H3/t17?,18-,21-,22-,23-,24+,25-/m0/s1
InChIKeyAHNKVLFAWOAMAH-OKAWSYFLSA-N
MW412.65 g/mol
LogP5.37
Rot. Bonds2

About (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 91183164) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID91183164
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](C#CO[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21C=O
InChIInChI=1S/C25H36O3Si/c1-17-14-20(27)15-19-6-8-21-22-9-7-18(11-13-28-29(3,4)5)24(22,2)12-10-23(21)25(17,19)16-26/h15-18,21-23H,6-10,12,14H2,1-5H3/t17?,18-,21-,22-,23-,24+,25-/m0/s1
InChIKeyAHNKVLFAWOAMAH-OKAWSYFLSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576
(8S,9S,10R,13S,14S,17R)-17-(2-methoxyethynyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54376066
(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91071154
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 57172915
[(8S,9R,10S,13S,14S)-10-formyl-1,7,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88812986
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872216
17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 12850015
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(8R,9R,10S,13S,14R,17R)-17-[[(8R,9R,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-methylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124666

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 91183164) is (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is CC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](C#CO[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21C=O.
What is the InChIKey of (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is AHNKVLFAWOAMAH-OKAWSYFLSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-17-14-20(27)15-19-6-8-21-22-9-7-18(11-13-28-29(3,4)5)24(22,2)12-10-23(21)25(17,19)16-26/h15-18,21-23H,6-10,12,14H2,1-5H3/t17?,18-,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 412.65 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 91183164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).