[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C27H43NO4Si — CID 20845915

IUPAC[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)C4=C/C(=N/O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H43NO4Si/c1-17-15-21-22(25(4)12-9-20(16-24(17)25)28-32-33(6,7)8)10-13-26(5)23(21)11-14-27(26,18(2)29)31-19(3)30/h16-17,21-23H,9-15H2,1-8H3/b28-20+/t17?,21-,22+,23+,25-,26+,27+/m1/s1
InChIKeyYZUBWERZJYEHKK-XSSFGFDWSA-N
MW473.73 g/mol
LogP6.29
Rot. Bonds4

About [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 20845915) has the molecular formula C27H43NO4Si and a molecular weight of 473.73 g/mol. Its IUPAC name is [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID20845915
Molecular FormulaC27H43NO4Si
Molecular Weight473.73 g/mol
Exact Mass473.30
IUPAC Name[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)C4=C/C(=N/O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H43NO4Si/c1-17-15-21-22(25(4)12-9-20(16-24(17)25)28-32-33(6,7)8)10-13-26(5)23(21)11-14-27(26,18(2)29)31-19(3)30/h16-17,21-23H,9-15H2,1-8H3/b28-20+/t17?,21-,22+,23+,25-,26+,27+/m1/s1
InChIKeyYZUBWERZJYEHKK-XSSFGFDWSA-N
XLogP6.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163831305
[(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121476
[(6S,8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121477
[(3Z,8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-6-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20845929
[(3Z,6R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-6-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 90475011
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87996239
[(6S,8S,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 164766712

Frequently Asked Questions

What is the IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 20845915) is [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)C4=C/C(=N/O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YZUBWERZJYEHKK-XSSFGFDWSA-N. The full InChI is InChI=1S/C27H43NO4Si/c1-17-15-21-22(25(4)12-9-20(16-24(17)25)28-32-33(6,7)8)10-13-26(5)23(21)11-14-27(26,18(2)29)31-19(3)30/h16-17,21-23H,9-15H2,1-8H3/b28-20+/t17?,21-,22+,23+,25-,26+,27+/m1/s1.
What are the key properties of [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 473.73 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 20845915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).