(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one

C27H42O3Si — CID 135021656

IUPAC(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one
SMILESC=C1[C@@H](C(C)=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H]12
InChIInChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-25H,1,9-12,14-15H2,2-8H3/t20-,21+,22+,23+,24+,25+,27+/m1/s1
InChIKeyIMJYDFQEADFALO-MCKALJMZSA-N
MW442.72 g/mol
LogP6.50
Rot. Bonds3

About (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one

(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one (PubChem CID 135021656) has the molecular formula C27H42O3Si and a molecular weight of 442.72 g/mol. Its IUPAC name is (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one.

Molecular Properties

Compound Name(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one
PubChem CID135021656
Molecular FormulaC27H42O3Si
Molecular Weight442.72 g/mol
Exact Mass442.29
IUPAC Name(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one
SMILESC=C1[C@@H](C(C)=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H]12
InChIInChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-25H,1,9-12,14-15H2,2-8H3/t20-,21+,22+,23+,24+,25+,27+/m1/s1
InChIKeyIMJYDFQEADFALO-MCKALJMZSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.50
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 (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one?
The IUPAC name of (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one (CID 135021656) is (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one.
What is the SMILES notation for (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one?
The canonical SMILES for (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one is C=C1[C@@H](C(C)=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H]12.
What is the InChIKey of (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one?
The InChIKey is IMJYDFQEADFALO-MCKALJMZSA-N. The full InChI is InChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-25H,1,9-12,14-15H2,2-8H3/t20-,21+,22+,23+,24+,25+,27+/m1/s1.
What are the key properties of (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one?
(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one has a molecular weight of 442.72 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one is sourced from PubChem (CID 135021656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).