(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C31H42O2Si — CID 101218446

IUPAC(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1=CC=CC1
InChIInChI=1S/C31H42O2Si/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22/h7-9,12,14,21,26-28,32H,10-11,13,16-18,20H2,1-6H3/t26-,27-,28+,30+,31+/m1/s1
InChIKeyKLPFYHZEGLBFLM-WVZXCZDFSA-N
MW474.76 g/mol
LogP7.55
Rot. Bonds2

About (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 101218446) has the molecular formula C31H42O2Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID101218446
Molecular FormulaC31H42O2Si
Molecular Weight474.76 g/mol
Exact Mass474.30
IUPAC Name(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1=CC=CC1
InChIInChI=1S/C31H42O2Si/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22/h7-9,12,14,21,26-28,32H,10-11,13,16-18,20H2,1-6H3/t26-,27-,28+,30+,31+/m1/s1
InChIKeyKLPFYHZEGLBFLM-WVZXCZDFSA-N
XLogP7.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

CID 10371264
CID 10371264
(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 10762626
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44512288
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile
CID 58622018
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 70793879
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
CID 100937382
CID 100937382

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 101218446) is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1=CC=CC1.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is KLPFYHZEGLBFLM-WVZXCZDFSA-N. The full InChI is InChI=1S/C31H42O2Si/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22/h7-9,12,14,21,26-28,32H,10-11,13,16-18,20H2,1-6H3/t26-,27-,28+,30+,31+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 474.76 g/mol, XLogP of 7.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 101218446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).