[(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

C28H45NO5Si — CID 20845929

IUPAC[(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
SMILESCO/N=C1\C=C2C(C)(O[Si](C)(C)C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C28H45NO5Si/c1-18(30)28(33-19(2)31)15-12-23-21-17-27(5,34-35(7,8)9)24-16-20(29-32-6)10-13-25(24,3)22(21)11-14-26(23,28)4/h16,21-23H,10-15,17H2,1-9H3/b29-20-/t21-,22+,23+,25-,26+,27?,28+/m1/s1
InChIKeyIOAZSQWRGGKIQW-HYIYJRERSA-N
MW503.76 g/mol
LogP6.06
Rot. Bonds5

About [(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

[(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 (PubChem CID 20845929) has the molecular formula C28H45NO5Si and a molecular weight of 503.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20845929
Molecular FormulaC28H45NO5Si
Molecular Weight503.76 g/mol
Exact Mass503.31
IUPAC Name[(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
SMILESCO/N=C1\C=C2C(C)(O[Si](C)(C)C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C28H45NO5Si/c1-18(30)28(33-19(2)31)15-12-23-21-17-27(5,34-35(7,8)9)24-16-20(29-32-6)10-13-25(24,3)22(21)11-14-26(23,28)4/h16,21-23H,10-15,17H2,1-9H3/b29-20-/t21-,22+,23+,25-,26+,27?,28+/m1/s1
InChIKeyIOAZSQWRGGKIQW-HYIYJRERSA-N
XLogP6.06
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(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 with MolForge

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Related Compounds

[(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,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(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
2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 24747633
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(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
[(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)-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
[(3Z,5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845795

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO/N=C1\C=C2C(C)(O[Si](C)(C)C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1.
What is the InChIKey of [(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?
The InChIKey is IOAZSQWRGGKIQW-HYIYJRERSA-N. The full InChI is InChI=1S/C28H45NO5Si/c1-18(30)28(33-19(2)31)15-12-23-21-17-27(5,34-35(7,8)9)24-16-20(29-32-6)10-13-25(24,3)22(21)11-14-26(23,28)4/h16,21-23H,10-15,17H2,1-9H3/b29-20-/t21-,22+,23+,25-,26+,27?,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 503.76 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 20845929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).