[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C37H66O5Si — CID 10908271

IUPAC[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@@H](CO)CCC=C(C)C
InChIInChI=1S/C37H66O5Si/c1-23(2)14-13-15-26(22-38)32-28-20-29(40)33-35(8)18-17-30(42-43(11,12)34(5,6)7)24(3)27(35)16-19-36(33,9)37(28,10)21-31(32)41-25(4)39/h14,24,26-33,38,40H,13,15-22H2,1-12H3/t24-,26+,27?,28?,29+,30+,31-,32+,33-,35-,36-,37-/m0/s1
InChIKeyKLOCSOKSAXCZLI-HSDZRLASSA-N
MW619.02 g/mol
LogP8.54
Rot. Bonds8

About [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 10908271) has the molecular formula C37H66O5Si and a molecular weight of 619.02 g/mol. Its IUPAC name is [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID10908271
Molecular FormulaC37H66O5Si
Molecular Weight619.02 g/mol
Exact Mass618.47
IUPAC Name[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@@H](CO)CCC=C(C)C
InChIInChI=1S/C37H66O5Si/c1-23(2)14-13-15-26(22-38)32-28-20-29(40)33-35(8)18-17-30(42-43(11,12)34(5,6)7)24(3)27(35)16-19-36(33,9)37(28,10)21-31(32)41-25(4)39/h14,24,26-33,38,40H,13,15-22H2,1-12H3/t24-,26+,27?,28?,29+,30+,31-,32+,33-,35-,36-,37-/m0/s1
InChIKeyKLOCSOKSAXCZLI-HSDZRLASSA-N
XLogP8.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.02
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 10908271) is [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@@H](CO)CCC=C(C)C.
What is the InChIKey of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is KLOCSOKSAXCZLI-HSDZRLASSA-N. The full InChI is InChI=1S/C37H66O5Si/c1-23(2)14-13-15-26(22-38)32-28-20-29(40)33-35(8)18-17-30(42-43(11,12)34(5,6)7)24(3)27(35)16-19-36(33,9)37(28,10)21-31(32)41-25(4)39/h14,24,26-33,38,40H,13,15-22H2,1-12H3/t24-,26+,27?,28?,29+,30+,31-,32+,33-,35-,36-,37-/m0/s1.
What are the key properties of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 619.02 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-17-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 10908271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).