[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane

C29H52O2Si2 — CID 22295293

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane
SMILESC=CC[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)CC=C)CC[C@@H]32)C1
InChIInChI=1S/C29H52O2Si2/c1-9-19-32(5,6)30-23-15-17-28(3)22(21-23)11-12-24-25-13-14-27(31-33(7,8)20-10-2)29(25,4)18-16-26(24)28/h9-10,22-27H,1-2,11-21H2,3-8H3/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyOUOVAJWRZOXAQH-PJYAFMLMSA-N
MW488.91 g/mol
LogP8.58
Rot. Bonds8

About [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane

[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane (PubChem CID 22295293) has the molecular formula C29H52O2Si2 and a molecular weight of 488.91 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane
PubChem CID22295293
Molecular FormulaC29H52O2Si2
Molecular Weight488.91 g/mol
Exact Mass488.35
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane
SMILESC=CC[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)CC=C)CC[C@@H]32)C1
InChIInChI=1S/C29H52O2Si2/c1-9-19-32(5,6)30-23-15-17-28(3)22(21-23)11-12-24-25-13-14-27(31-33(7,8)20-10-2)29(25,4)18-16-26(24)28/h9-10,22-27H,1-2,11-21H2,3-8H3/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyOUOVAJWRZOXAQH-PJYAFMLMSA-N
XLogP8.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane with MolForge

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Related Compounds

[(1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]ethoxy]-dimethyl-prop-2-enylsilane
CID 22215526
[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]ethoxy]-dimethyl-prop-2-enylsilane
CID 22215527
[(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
[(3S,8R,9S,10R,13S,14S,17S)-3-[dimethyl(prop-2-enyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-dimethyl-prop-2-enylsilane
CID 22296940
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342
(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 90927718
(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 91151531
2-[[(5S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(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]oxy]ethanol
CID 174093527
[(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
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11868816

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane (CID 22295293) is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane is C=CC[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)CC=C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane?
The InChIKey is OUOVAJWRZOXAQH-PJYAFMLMSA-N. The full InChI is InChI=1S/C29H52O2Si2/c1-9-19-32(5,6)30-23-15-17-28(3)22(21-23)11-12-24-25-13-14-27(31-33(7,8)20-10-2)29(25,4)18-16-26(24)28/h9-10,22-27H,1-2,11-21H2,3-8H3/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane?
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane has a molecular weight of 488.91 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]oxy-dimethyl-prop-2-enylsilane is sourced from PubChem (CID 22295293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).