(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

C27H46O2Si — CID 67260970

IUPAC(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2Si/c1-9-18-13-14-20-24-21(15-16-26(18,20)5)27(6)19(17-22(24)28)11-10-12-23(27)29-30(7,8)25(2,3)4/h17-18,20-21,23-24H,9-16H2,1-8H3/t18-,20-,21-,23?,24-,26+,27-/m0/s1
InChIKeyZPFNLNOVQXBWGH-QOSHYFCZSA-N
MW430.75 g/mol
LogP7.54
Rot. Bonds3

About (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 67260970) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID67260970
Molecular FormulaC27H46O2Si
Molecular Weight430.75 g/mol
Exact Mass430.33
IUPAC Name(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2Si/c1-9-18-13-14-20-24-21(15-16-26(18,20)5)27(6)19(17-22(24)28)11-10-12-23(27)29-30(7,8)25(2,3)4/h17-18,20-21,23-24H,9-16H2,1-8H3/t18-,20-,21-,23?,24-,26+,27-/m0/s1
InChIKeyZPFNLNOVQXBWGH-QOSHYFCZSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (CID 67260970) is (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is CC[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is ZPFNLNOVQXBWGH-QOSHYFCZSA-N. The full InChI is InChI=1S/C27H46O2Si/c1-9-18-13-14-20-24-21(15-16-26(18,20)5)27(6)19(17-22(24)28)11-10-12-23(27)29-30(7,8)25(2,3)4/h17-18,20-21,23-24H,9-16H2,1-8H3/t18-,20-,21-,23?,24-,26+,27-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 430.75 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 67260970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).