(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

C35H53BrO3Si — CID 25209429

IUPAC(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
SMILESC[C@H](O)C[C@H](C)OC(c1ccccc1)C1CC[C@]2(C)c3ccc(Br)cc3CCC2[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53BrO3Si/c1-24(37)21-25(2)39-32(26-13-11-10-12-14-26)30-19-20-34(6)29-17-16-28(36)22-27(29)15-18-31(34)35(30,7)23-38-40(8,9)33(3,4)5/h10-14,16-17,22,24-25,30-32,37H,15,18-21,23H2,1-9H3/t24-,25-,30?,31?,32?,34+,35+/m0/s1
InChIKeyIZPRDADUOGCFFI-NFYWGEJCSA-N
MW629.80 g/mol
LogP9.62
Rot. Bonds9

About (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (PubChem CID 25209429) has the molecular formula C35H53BrO3Si and a molecular weight of 629.80 g/mol. Its IUPAC name is (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
PubChem CID25209429
Molecular FormulaC35H53BrO3Si
Molecular Weight629.80 g/mol
Exact Mass628.29
IUPAC Name(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
SMILESC[C@H](O)C[C@H](C)OC(c1ccccc1)C1CC[C@]2(C)c3ccc(Br)cc3CCC2[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53BrO3Si/c1-24(37)21-25(2)39-32(26-13-11-10-12-14-26)30-19-20-34(6)29-17-16-28(36)22-27(29)15-18-31(34)35(30,7)23-38-40(8,9)33(3,4)5/h10-14,16-17,22,24-25,30-32,37H,15,18-21,23H2,1-9H3/t24-,25-,30?,31?,32?,34+,35+/m0/s1
InChIKeyIZPRDADUOGCFFI-NFYWGEJCSA-N
XLogP9.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The IUPAC name of (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (CID 25209429) is (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.
What is the SMILES notation for (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The canonical SMILES for (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is C[C@H](O)C[C@H](C)OC(c1ccccc1)C1CC[C@]2(C)c3ccc(Br)cc3CCC2[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The InChIKey is IZPRDADUOGCFFI-NFYWGEJCSA-N. The full InChI is InChI=1S/C35H53BrO3Si/c1-24(37)21-25(2)39-32(26-13-11-10-12-14-26)30-19-20-34(6)29-17-16-28(36)22-27(29)15-18-31(34)35(30,7)23-38-40(8,9)33(3,4)5/h10-14,16-17,22,24-25,30-32,37H,15,18-21,23H2,1-9H3/t24-,25-,30?,31?,32?,34+,35+/m0/s1.
What are the key properties of (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
(2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol has a molecular weight of 629.80 g/mol, XLogP of 9.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is sourced from PubChem (CID 25209429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).