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

C36H70O4Si3 — CID 91747844

IUPAC[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[Si](C)(C)OC(=O)CCC(C)C1CCC2C3CC[C@]4(O[Si](C)(C)CC)C[C@H](O[Si](C)(C)CC)CCC4(C)C3CCC12C
InChIInChI=1S/C36H70O4Si3/c1-13-41(7,8)38-28-20-24-35(6)32-22-23-34(5)30(27(4)16-19-33(37)39-42(9,10)14-2)17-18-31(34)29(32)21-25-36(35,26-28)40-43(11,12)15-3/h27-32H,13-26H2,1-12H3/t27?,28-,29?,30?,31?,32?,34?,35?,36+/m1/s1
InChIKeyGUNUQSBFHLXXIW-BQTKKRLYSA-N
MW651.21 g/mol
LogP10.80
Rot. Bonds12

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

[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91747844) has the molecular formula C36H70O4Si3 and a molecular weight of 651.21 g/mol. Its IUPAC name is [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91747844
Molecular FormulaC36H70O4Si3
Molecular Weight651.21 g/mol
Exact Mass650.46
IUPAC Name[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[Si](C)(C)OC(=O)CCC(C)C1CCC2C3CC[C@]4(O[Si](C)(C)CC)C[C@H](O[Si](C)(C)CC)CCC4(C)C3CCC12C
InChIInChI=1S/C36H70O4Si3/c1-13-41(7,8)38-28-20-24-35(6)32-22-23-34(5)30(27(4)16-19-33(37)39-42(9,10)14-2)17-18-31(34)29(32)21-25-36(35,26-28)40-43(11,12)15-3/h27-32H,13-26H2,1-12H3/t27?,28-,29?,30?,31?,32?,34?,35?,36+/m1/s1
InChIKeyGUNUQSBFHLXXIW-BQTKKRLYSA-N
XLogP10.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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 (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 91751892
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-[(3R,6S,10R,13R)-10,13-dimethyl-3,6-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 6428124
methyl 4-[(3R,5R,6R)-10,13-dimethyl-3,6-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 6430339
(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 144728616
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
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 137325384
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
CID 46850021
CID 46850021

Frequently Asked Questions

What is the IUPAC name of [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 91747844) is [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[Si](C)(C)OC(=O)CCC(C)C1CCC2C3CC[C@]4(O[Si](C)(C)CC)C[C@H](O[Si](C)(C)CC)CCC4(C)C3CCC12C.
What is the InChIKey of [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GUNUQSBFHLXXIW-BQTKKRLYSA-N. The full InChI is InChI=1S/C36H70O4Si3/c1-13-41(7,8)38-28-20-24-35(6)32-22-23-34(5)30(27(4)16-19-33(37)39-42(9,10)14-2)17-18-31(34)29(32)21-25-36(35,26-28)40-43(11,12)15-3/h27-32H,13-26H2,1-12H3/t27?,28-,29?,30?,31?,32?,34?,35?,36+/m1/s1.
What are the key properties of [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
[ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 651.21 g/mol, XLogP of 10.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(dimethyl)silyl] 4-[(3R,5S)-3,5-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91747844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).