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

C31H56O5Si2 — CID 22295499

IUPACmethyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C
InChIInChI=1S/C31H56O5Si2/c1-20(11-14-28(33)34-4)23-12-13-24-29-25(19-27(31(23,24)3)36-38(8,9)10)30(2)16-15-22(32)17-21(30)18-26(29)35-37(5,6)7/h20-21,23-27,29H,11-19H2,1-10H3/t20-,21-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChIKeyLYEQLVCCHOHXEJ-HMSSEUNASA-N
MW564.96 g/mol
LogP7.46
Rot. Bonds8

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

methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 22295499) has the molecular formula C31H56O5Si2 and a molecular weight of 564.96 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID22295499
Molecular FormulaC31H56O5Si2
Molecular Weight564.96 g/mol
Exact Mass564.37
IUPAC Namemethyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C
InChIInChI=1S/C31H56O5Si2/c1-20(11-14-28(33)34-4)23-12-13-24-29-25(19-27(31(23,24)3)36-38(8,9)10)30(2)16-15-22(32)17-21(30)18-26(29)35-37(5,6)7/h20-21,23-27,29H,11-19H2,1-10H3/t20-,21-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChIKeyLYEQLVCCHOHXEJ-HMSSEUNASA-N
XLogP7.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.96
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11785491
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[ethyl(dimethyl)silyl]oxy]-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 91751894
methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 137324616
methyl 4-[(7R,10S,12S,13R)-12-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71111908
[(5R,10S,12S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 157225974
[17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 75991943
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
methyl (4R)-4-[(5S,7R,8S,9R,10S,13S,14R,17S)-7-acetyloxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915195
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
[(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate
CID 102184941

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 22295499) is methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is LYEQLVCCHOHXEJ-HMSSEUNASA-N. The full InChI is InChI=1S/C31H56O5Si2/c1-20(11-14-28(33)34-4)23-12-13-24-29-25(19-27(31(23,24)3)36-38(8,9)10)30(2)16-15-22(32)17-21(30)18-26(29)35-37(5,6)7/h20-21,23-27,29H,11-19H2,1-10H3/t20-,21-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 564.96 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 22295499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).