methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C31H57NO4Si2 — CID 91747270

IUPACmethyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3CC(=NO[Si](C)(C)C)C12C
InChIInChI=1S/C31H57NO4Si2/c1-21(11-16-29(33)34-4)25-14-15-26-24-13-12-22-19-23(35-37(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)32-36-38(8,9)10/h21-27H,11-20H2,1-10H3/t21?,22-,23-,24?,25?,26?,27?,30?,31?/m1/s1
InChIKeyBVZSXWZRUJSAMP-QBEWLJAKSA-N
MW563.97 g/mol
LogP8.27
Rot. Bonds8

About methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91747270) has the molecular formula C31H57NO4Si2 and a molecular weight of 563.97 g/mol. Its IUPAC name is methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91747270
Molecular FormulaC31H57NO4Si2
Molecular Weight563.97 g/mol
Exact Mass563.38
IUPAC Namemethyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3CC(=NO[Si](C)(C)C)C12C
InChIInChI=1S/C31H57NO4Si2/c1-21(11-16-29(33)34-4)25-14-15-26-24-13-12-22-19-23(35-37(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)32-36-38(8,9)10/h21-27H,11-20H2,1-10H3/t21?,22-,23-,24?,25?,26?,27?,30?,31?/m1/s1
InChIKeyBVZSXWZRUJSAMP-QBEWLJAKSA-N
XLogP8.27
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 58.27
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 methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91747265
methyl 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
trimethylsilyl 4-(10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 554497
methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 66966124
methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
trimethylsilyl 4-[(3R,5S,12S)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430615
methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 146034193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 91747270) is methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3CC(=NO[Si](C)(C)C)C12C.
What is the InChIKey of methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is BVZSXWZRUJSAMP-QBEWLJAKSA-N. The full InChI is InChI=1S/C31H57NO4Si2/c1-21(11-16-29(33)34-4)25-14-15-26-24-13-12-22-19-23(35-37(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)32-36-38(8,9)10/h21-27H,11-20H2,1-10H3/t21?,22-,23-,24?,25?,26?,27?,30?,31?/m1/s1.
What are the key properties of methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 563.97 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91747270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).