[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H48O6Si — CID 45258983

IUPAC[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H48O6Si/c1-18(30)35-20-11-13-27(5)19(15-20)9-10-21-22-12-14-29(33,28(22,6)16-23(31)25(21)27)24(32)17-34-36(7,8)26(2,3)4/h19-22,25,33H,9-17H2,1-8H3/t19-,20+,21-,22-,25+,27-,28-,29-/m0/s1
InChIKeyKRCPKIYNMBXVGI-JEASULEJSA-N
MW520.78 g/mol
LogP5.46
Rot. Bonds5

About [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 45258983) has the molecular formula C29H48O6Si and a molecular weight of 520.78 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID45258983
Molecular FormulaC29H48O6Si
Molecular Weight520.78 g/mol
Exact Mass520.32
IUPAC Name[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H48O6Si/c1-18(30)35-20-11-13-27(5)19(15-20)9-10-21-22-12-14-29(33,28(22,6)16-23(31)25(21)27)24(32)17-34-36(7,8)26(2,3)4/h19-22,25,33H,9-17H2,1-8H3/t19-,20+,21-,22-,25+,27-,28-,29-/m0/s1
InChIKeyKRCPKIYNMBXVGI-JEASULEJSA-N
XLogP5.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 45258983) is [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KRCPKIYNMBXVGI-JEASULEJSA-N. The full InChI is InChI=1S/C29H48O6Si/c1-18(30)35-20-11-13-27(5)19(15-20)9-10-21-22-12-14-29(33,28(22,6)16-23(31)25(21)27)24(32)17-34-36(7,8)26(2,3)4/h19-22,25,33H,9-17H2,1-8H3/t19-,20+,21-,22-,25+,27-,28-,29-/m0/s1.
What are the key properties of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 520.78 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 45258983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).