[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane

C28H56O3Si3 — CID 91748113

IUPAC[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane
SMILESC[C@]12CCC3C(C[C@@H](O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]34C)C1CC[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C28H56O3Si3/c1-27-16-14-20(29-32(3,4)5)18-24(27)25(30-33(6,7)8)19-21-22-12-13-26(31-34(9,10)11)28(22,2)17-15-23(21)27/h20-26H,12-19H2,1-11H3/t20-,21?,22?,23?,24+,25+,26-,27+,28-/m0/s1
InChIKeyKVQPAVGFDTUVFY-LCRHSXSZSA-N
MW525.01 g/mol
LogP8.30
Rot. Bonds6

About [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane

[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane (PubChem CID 91748113) has the molecular formula C28H56O3Si3 and a molecular weight of 525.01 g/mol. Its IUPAC name is [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane
PubChem CID91748113
Molecular FormulaC28H56O3Si3
Molecular Weight525.01 g/mol
Exact Mass524.35
IUPAC Name[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane
SMILESC[C@]12CCC3C(C[C@@H](O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]34C)C1CC[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C28H56O3Si3/c1-27-16-14-20(29-32(3,4)5)18-24(27)25(30-33(6,7)8)19-21-22-12-13-26(31-34(9,10)11)28(22,2)17-15-23(21)27/h20-26H,12-19H2,1-11H3/t20-,21?,22?,23?,24+,25+,26-,27+,28-/m0/s1
InChIKeyKVQPAVGFDTUVFY-LCRHSXSZSA-N
XLogP8.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane with MolForge

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Related Compounds

[(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,5S,6S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-trimethylsilane
CID 91751732
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
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
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-bis(ethoxymethoxy)-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-tert-butyl-dimethylsilane
CID 131721281
[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391
[(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
[(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,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
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane?
The IUPAC name of [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane (CID 91748113) is [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane.
What is the SMILES notation for [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane?
The canonical SMILES for [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane is C[C@]12CCC3C(C[C@@H](O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]34C)C1CC[C@@H]2O[Si](C)(C)C.
What is the InChIKey of [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane?
The InChIKey is KVQPAVGFDTUVFY-LCRHSXSZSA-N. The full InChI is InChI=1S/C28H56O3Si3/c1-27-16-14-20(29-32(3,4)5)18-24(27)25(30-33(6,7)8)19-21-22-12-13-26(31-34(9,10)11)28(22,2)17-15-23(21)27/h20-26H,12-19H2,1-11H3/t20-,21?,22?,23?,24+,25+,26-,27+,28-/m0/s1.
What are the key properties of [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane?
[(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane has a molecular weight of 525.01 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R,10R,13S,17S)-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]oxy-trimethylsilane is sourced from PubChem (CID 91748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).