1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane

C30H60O3Si3 — CID 91750911

IUPAC1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
SMILESCC(O[Si](C)(C)C)[C@H]1C(O[Si](C)(C)C)CC2C3CC[C@H]4CC(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H60O3Si3/c1-21(31-34(4,5)6)28-27(33-36(10,11)12)20-26-24-14-13-22-19-23(32-35(7,8)9)15-17-29(22,2)25(24)16-18-30(26,28)3/h21-28H,13-20H2,1-12H3/t21?,22-,23?,24?,25?,26?,27?,28-,29-,30-/m0/s1
InChIKeyGKSDWCMXICLASA-WMKJXIITSA-N
MW553.07 g/mol
LogP8.94
Rot. Bonds7

About 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane

1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane (PubChem CID 91750911) has the molecular formula C30H60O3Si3 and a molecular weight of 553.07 g/mol. Its IUPAC name is 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane.

Molecular Properties

Compound Name1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
PubChem CID91750911
Molecular FormulaC30H60O3Si3
Molecular Weight553.07 g/mol
Exact Mass552.39
IUPAC Name1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
SMILESCC(O[Si](C)(C)C)[C@H]1C(O[Si](C)(C)C)CC2C3CC[C@H]4CC(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H60O3Si3/c1-21(31-34(4,5)6)28-27(33-36(10,11)12)20-26-24-14-13-22-19-23(32-35(7,8)9)15-17-29(22,2)25(24)16-18-30(26,28)3/h21-28H,13-20H2,1-12H3/t21?,22-,23?,24?,25?,26?,27?,28-,29-,30-/m0/s1
InChIKeyGKSDWCMXICLASA-WMKJXIITSA-N
XLogP8.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane with MolForge

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Related Compounds

[(3R,5S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6430190
[(3S,5S,10S,13S,17S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749002
[(3S,5S,10S,13S,16R,17R)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 6431622
1-[(10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91749382
[(3R,5S,8R,9S,10S,13S,14S,17R)-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]oxy-trimethylsilane
CID 14454634
[(8R,9S,10S,13S,14S)-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]oxy-trimethylsilane
CID 22211578
[(3R,5S,8R,9S,10S,13S,14S,17S)-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]oxy-trimethylsilane
CID 14454630
[(3R,5R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750607
trimethyl-[[(8R,9S,10S,13S,14S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 57372677
trimethyl-[[(3R,5R,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 6429855
[17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 552446
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane?
The IUPAC name of 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane (CID 91750911) is 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane.
What is the SMILES notation for 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane?
The canonical SMILES for 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane is CC(O[Si](C)(C)C)[C@H]1C(O[Si](C)(C)C)CC2C3CC[C@H]4CC(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane?
The InChIKey is GKSDWCMXICLASA-WMKJXIITSA-N. The full InChI is InChI=1S/C30H60O3Si3/c1-21(31-34(4,5)6)28-27(33-36(10,11)12)20-26-24-14-13-22-19-23(32-35(7,8)9)15-17-29(22,2)25(24)16-18-30(26,28)3/h21-28H,13-20H2,1-12H3/t21?,22-,23?,24?,25?,26?,27?,28-,29-,30-/m0/s1.
What are the key properties of 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane?
1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane has a molecular weight of 553.07 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane is sourced from PubChem (CID 91750911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).