(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde

C24H36O4Si — CID 20761510

IUPAC(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(C=O)O[Si](C)(C)C)CC1(CC4)OCCO1
InChIInChI=1S/C24H36O4Si/c1-22-10-7-19-18-8-12-24(26-13-14-27-24)15-17(18)5-6-20(19)21(22)9-11-23(22,16-25)28-29(2,3)4/h7,16,20-21H,5-6,8-15H2,1-4H3/t20-,21+,22+,23+/m1/s1
InChIKeyYERFBTVBJSFEIC-LDVJMBRRSA-N
MW416.63 g/mol
LogP5.16
Rot. Bonds3

About (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde

(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde (PubChem CID 20761510) has the molecular formula C24H36O4Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde.

Molecular Properties

Compound Name(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
PubChem CID20761510
Molecular FormulaC24H36O4Si
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(C=O)O[Si](C)(C)C)CC1(CC4)OCCO1
InChIInChI=1S/C24H36O4Si/c1-22-10-7-19-18-8-12-24(26-13-14-27-24)15-17(18)5-6-20(19)21(22)9-11-23(22,16-25)28-29(2,3)4/h7,16,20-21H,5-6,8-15H2,1-4H3/t20-,21+,22+,23+/m1/s1
InChIKeyYERFBTVBJSFEIC-LDVJMBRRSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The IUPAC name of (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde (CID 20761510) is (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde.
What is the SMILES notation for (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The canonical SMILES for (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde is C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(C=O)O[Si](C)(C)C)CC1(CC4)OCCO1.
What is the InChIKey of (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The InChIKey is YERFBTVBJSFEIC-LDVJMBRRSA-N. The full InChI is InChI=1S/C24H36O4Si/c1-22-10-7-19-18-8-12-24(26-13-14-27-24)15-17(18)5-6-20(19)21(22)9-11-23(22,16-25)28-29(2,3)4/h7,16,20-21H,5-6,8-15H2,1-4H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde has a molecular weight of 416.63 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde is sourced from PubChem (CID 20761510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).