(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C26H44O4Si — CID 11846764

IUPAC(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)O)[C@H]2CCC3=CC(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C26H44O4Si/c1-9-22(30-31(7,8)25(3,4)5)20-14-16(2)26(6,24(28)29)21-13-10-17-15-18(27)11-12-19(17)23(20)21/h15-16,19-23H,9-14H2,1-8H3,(H,28,29)/t16-,19-,20+,21+,22?,23-,26-/m1/s1
InChIKeyOKYQZQWZRBWUPD-LTHBIUNWSA-N
MW448.72 g/mol
LogP6.47
Rot. Bonds5

About (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid

(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 11846764) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID11846764
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)O)[C@H]2CCC3=CC(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C26H44O4Si/c1-9-22(30-31(7,8)25(3,4)5)20-14-16(2)26(6,24(28)29)21-13-10-17-15-18(27)11-12-19(17)23(20)21/h15-16,19-23H,9-14H2,1-8H3,(H,28,29)/t16-,19-,20+,21+,22?,23-,26-/m1/s1
InChIKeyOKYQZQWZRBWUPD-LTHBIUNWSA-N
XLogP6.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 11846764) is (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid is CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)O)[C@H]2CCC3=CC(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is OKYQZQWZRBWUPD-LTHBIUNWSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-9-22(30-31(7,8)25(3,4)5)20-14-16(2)26(6,24(28)29)21-13-10-17-15-18(27)11-12-19(17)23(20)21/h15-16,19-23H,9-14H2,1-8H3,(H,28,29)/t16-,19-,20+,21+,22?,23-,26-/m1/s1.
What are the key properties of (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 448.72 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 11846764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).