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

C28H52O3Si3 — CID 91748066

IUPAC[(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC[C@]12CC[C@H](O[Si](C)(C)C)CC1=CCC1C2CC[C@]2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12
InChIInChI=1S/C28H52O3Si3/c1-27-16-14-21(29-32(3,4)5)18-20(27)12-13-22-23(27)15-17-28(2)24(22)19-25(30-33(6,7)8)26(28)31-34(9,10)11/h12,21-24H,13-19H2,1-11H3/t21-,22?,23?,24?,27-,28-/m0/s1
InChIKeyXHAVWCXDWBVKJK-HHDMTGMSSA-N
MW520.98 g/mol
LogP8.69
Rot. Bonds6

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

[(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (PubChem CID 91748066) has the molecular formula C28H52O3Si3 and a molecular weight of 520.98 g/mol. Its IUPAC name is [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
PubChem CID91748066
Molecular FormulaC28H52O3Si3
Molecular Weight520.98 g/mol
Exact Mass520.32
IUPAC Name[(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC[C@]12CC[C@H](O[Si](C)(C)C)CC1=CCC1C2CC[C@]2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12
InChIInChI=1S/C28H52O3Si3/c1-27-16-14-21(29-32(3,4)5)18-20(27)12-13-22-23(27)15-17-28(2)24(22)19-25(30-33(6,7)8)26(28)31-34(9,10)11/h12,21-24H,13-19H2,1-11H3/t21-,22?,23?,24?,27-,28-/m0/s1
InChIKeyXHAVWCXDWBVKJK-HHDMTGMSSA-N
XLogP8.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 58.69
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The IUPAC name of [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (CID 91748066) is [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The canonical SMILES for [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is C[C@]12CC[C@H](O[Si](C)(C)C)CC1=CCC1C2CC[C@]2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12.
What is the InChIKey of [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The InChIKey is XHAVWCXDWBVKJK-HHDMTGMSSA-N. The full InChI is InChI=1S/C28H52O3Si3/c1-27-16-14-21(29-32(3,4)5)18-20(27)12-13-22-23(27)15-17-28(2)24(22)19-25(30-33(6,7)8)26(28)31-34(9,10)11/h12,21-24H,13-19H2,1-11H3/t21-,22?,23?,24?,27-,28-/m0/s1.
What are the key properties of [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
[(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane has a molecular weight of 520.98 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is sourced from PubChem (CID 91748066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).