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

C30H58O3Si3 — CID 91749644

IUPAC[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3=CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H58O3Si3/c1-22(31-34(4,5)6)30(33-36(10,11)12)20-17-27-25-14-13-23-21-24(32-35(7,8)9)15-18-28(23,2)26(25)16-19-29(27,30)3/h14,22-24,26-27H,13,15-21H2,1-12H3/t22-,23+,24+,26?,27?,28-,29-,30-/m0/s1
InChIKeyCXTDSXCLHYWSIX-CKYNBZEHSA-N
MW551.05 g/mol
LogP9.00
Rot. Bonds7

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

[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane (PubChem CID 91749644) has the molecular formula C30H58O3Si3 and a molecular weight of 551.05 g/mol. Its IUPAC name is [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane.

Molecular Properties

Compound Name[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane
PubChem CID91749644
Molecular FormulaC30H58O3Si3
Molecular Weight551.05 g/mol
Exact Mass550.37
IUPAC Name[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3=CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H58O3Si3/c1-22(31-34(4,5)6)30(33-36(10,11)12)20-17-27-25-14-13-23-21-24(32-35(7,8)9)15-18-28(23,2)26(25)16-19-29(27,30)3/h14,22-24,26-27H,13,15-21H2,1-12H3/t22-,23+,24+,26?,27?,28-,29-,30-/m0/s1
InChIKeyCXTDSXCLHYWSIX-CKYNBZEHSA-N
XLogP9.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
[(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91753720
[(3S,10S,13R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750852
[(3S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 22214180
(9R,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69492357
(3R,5R,9R,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10449573
[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
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 57373132
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516
[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91696849
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane?
The IUPAC name of [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane (CID 91749644) is [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane.
What is the SMILES notation for [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane?
The canonical SMILES for [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane is C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3=CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane?
The InChIKey is CXTDSXCLHYWSIX-CKYNBZEHSA-N. The full InChI is InChI=1S/C30H58O3Si3/c1-22(31-34(4,5)6)30(33-36(10,11)12)20-17-27-25-14-13-23-21-24(32-35(7,8)9)15-18-28(23,2)26(25)16-19-29(27,30)3/h14,22-24,26-27H,13,15-21H2,1-12H3/t22-,23+,24+,26?,27?,28-,29-,30-/m0/s1.
What are the key properties of [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane?
[(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane has a molecular weight of 551.05 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R,5R,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-trimethylsilane is sourced from PubChem (CID 91749644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).