[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

C31H48O7Si — CID 20747184

IUPAC[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C31H48O7Si/c1-9-10-24(34)37-31(26(35)27(36)38-39(7,8)28(2,3)4)16-14-22-21-12-11-19-17-20(32)13-15-29(19,5)25(21)23(33)18-30(22,31)6/h13,15,17,21-23,25,27,33,36H,9-12,14,16,18H2,1-8H3/t21-,22-,23?,25+,27?,29-,30-,31-/m0/s1
InChIKeyDKCZTMRYFHSKTF-PUBBAMDZSA-N
MW560.80 g/mol
LogP5.26
Rot. Bonds7

About [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 20747184) has the molecular formula C31H48O7Si and a molecular weight of 560.80 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID20747184
Molecular FormulaC31H48O7Si
Molecular Weight560.80 g/mol
Exact Mass560.32
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C31H48O7Si/c1-9-10-24(34)37-31(26(35)27(36)38-39(7,8)28(2,3)4)16-14-22-21-12-11-19-17-20(32)13-15-29(19,5)25(21)23(33)18-30(22,31)6/h13,15,17,21-23,25,27,33,36H,9-12,14,16,18H2,1-8H3/t21-,22-,23?,25+,27?,29-,30-,31-/m0/s1
InChIKeyDKCZTMRYFHSKTF-PUBBAMDZSA-N
XLogP5.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805321
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 20747198
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
methyl (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 14014520
phenyl 4-[(8S,9S,10R,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoate
CID 67725061
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 22794983
[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 67220791

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 20747184) is [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)C(O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is DKCZTMRYFHSKTF-PUBBAMDZSA-N. The full InChI is InChI=1S/C31H48O7Si/c1-9-10-24(34)37-31(26(35)27(36)38-39(7,8)28(2,3)4)16-14-22-21-12-11-19-17-20(32)13-15-29(19,5)25(21)23(33)18-30(22,31)6/h13,15,17,21-23,25,27,33,36H,9-12,14,16,18H2,1-8H3/t21-,22-,23?,25+,27?,29-,30-,31-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 560.80 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 20747184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).