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

C33H64O4Si3 — CID 6430615

IUPACtrimethylsilyl 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
SMILESCC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3C[C@H](O[Si](C)(C)C)C12C
InChIInChI=1S/C33H64O4Si3/c1-23(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3/t23?,24-,25+,26?,27?,28?,29?,30-,32?,33?/m0/s1
InChIKeyGUYGBOQSRRUZIK-CZJXSIIBSA-N
MW609.13 g/mol
LogP9.49
Rot. Bonds9

About 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

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 (PubChem CID 6430615) has the molecular formula C33H64O4Si3 and a molecular weight of 609.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethylsilyl 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
PubChem CID6430615
Molecular FormulaC33H64O4Si3
Molecular Weight609.13 g/mol
Exact Mass608.41
IUPAC Nametrimethylsilyl 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
SMILESCC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3C[C@H](O[Si](C)(C)C)C12C
InChIInChI=1S/C33H64O4Si3/c1-23(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3/t23?,24-,25+,26?,27?,28?,29?,30-,32?,33?/m0/s1
InChIKeyGUYGBOQSRRUZIK-CZJXSIIBSA-N
XLogP9.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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
trimethylsilyl 4-[(3R,7S)-10,13-dimethyl-3,7-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 6430620
methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-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 133145226
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 (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
[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 102231266
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]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]pentanoic acid
CID 101392804
[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 5112666
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
CID 158860959
CID 158860959
[(3R,5S,12S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-17-(4-trimethylsilyloxybutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane
CID 24883609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CCC4(C)C3C[C@H](O[Si](C)(C)C)C12C.
What is the InChIKey of 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?
The InChIKey is GUYGBOQSRRUZIK-CZJXSIIBSA-N. The full InChI is InChI=1S/C33H64O4Si3/c1-23(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3/t23?,24-,25+,26?,27?,28?,29?,30-,32?,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.13 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6430615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).