methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate

C27H48O4Si — CID 102253836

IUPACmethyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C27H48O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h17-18,20-24H,10-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1
InChIKeyAUUMELPLCBKHAS-GISZFJAOSA-N
MW464.76 g/mol
LogP6.63
Rot. Bonds5

About methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate

methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate (PubChem CID 102253836) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
PubChem CID102253836
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Namemethyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C27H48O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h17-18,20-24H,10-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1
InChIKeyAUUMELPLCBKHAS-GISZFJAOSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate (CID 102253836) is methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate is CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)CC[C@H]3[C@H]12.
What is the InChIKey of methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The InChIKey is AUUMELPLCBKHAS-GISZFJAOSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h17-18,20-24H,10-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1.
What are the key properties of methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate has a molecular weight of 464.76 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 102253836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).