(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one

C27H44O2Si — CID 10410344

IUPAC(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H44O2Si/c1-24(2,3)30(6,7)29-23-17-27(23)15-12-22-20-9-8-18-16-19(28)10-13-25(18,4)21(20)11-14-26(22,27)5/h16,20-23H,8-15,17H2,1-7H3/t20-,21+,22+,23+,25+,26+,27+/m1/s1
InChIKeyVQLKLPPPSABBIV-HYMUSEDISA-N
MW428.73 g/mol
LogP7.30
Rot. Bonds2

About (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one

(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one (PubChem CID 10410344) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
PubChem CID10410344
Molecular FormulaC27H44O2Si
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Name(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H44O2Si/c1-24(2,3)30(6,7)29-23-17-27(23)15-12-22-20-9-8-18-16-19(28)10-13-25(18,4)21(20)11-14-26(22,27)5/h16,20-23H,8-15,17H2,1-7H3/t20-,21+,22+,23+,25+,26+,27+/m1/s1
InChIKeyVQLKLPPPSABBIV-HYMUSEDISA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The IUPAC name of (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one (CID 10410344) is (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one.
What is the SMILES notation for (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The canonical SMILES for (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The InChIKey is VQLKLPPPSABBIV-HYMUSEDISA-N. The full InChI is InChI=1S/C27H44O2Si/c1-24(2,3)30(6,7)29-23-17-27(23)15-12-22-20-9-8-18-16-19(28)10-13-25(18,4)21(20)11-14-26(22,27)5/h16,20-23H,8-15,17H2,1-7H3/t20-,21+,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
(2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one has a molecular weight of 428.73 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,8R,9S,10R,13S,14S,17R)-2'-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one is sourced from PubChem (CID 10410344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).