(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol

C26H50O4Si — CID 73333452

IUPAC(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol
SMILESCOCO[C@H]1CC[C@]2(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]3[C@@H](O)C[C@H]2C1(C)C
InChIInChI=1S/C26H50O4Si/c1-17-13-18(30-31(9,10)24(2,3)4)14-19-23(17)20(27)15-21-25(5,6)22(29-16-28-8)11-12-26(19,21)7/h17-23,27H,11-16H2,1-10H3/t17-,18+,19-,20-,21-,22-,23-,26+/m0/s1
InChIKeyCNDPWJLBZCGGOT-JGUQVIHPSA-N
MW454.77 g/mol
LogP6.24
Rot. Bonds5

About (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol

(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol (PubChem CID 73333452) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol.

Molecular Properties

Compound Name(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol
PubChem CID73333452
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol
SMILESCOCO[C@H]1CC[C@]2(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]3[C@@H](O)C[C@H]2C1(C)C
InChIInChI=1S/C26H50O4Si/c1-17-13-18(30-31(9,10)24(2,3)4)14-19-23(17)20(27)15-21-25(5,6)22(29-16-28-8)11-12-26(19,21)7/h17-23,27H,11-16H2,1-10H3/t17-,18+,19-,20-,21-,22-,23-,26+/m0/s1
InChIKeyCNDPWJLBZCGGOT-JGUQVIHPSA-N
XLogP6.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol?
The IUPAC name of (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol (CID 73333452) is (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol.
What is the SMILES notation for (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol?
The canonical SMILES for (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol is COCO[C@H]1CC[C@]2(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]3[C@@H](O)C[C@H]2C1(C)C.
What is the InChIKey of (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol?
The InChIKey is CNDPWJLBZCGGOT-JGUQVIHPSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-17-13-18(30-31(9,10)24(2,3)4)14-19-23(17)20(27)15-21-25(5,6)22(29-16-28-8)11-12-26(19,21)7/h17-23,27H,11-16H2,1-10H3/t17-,18+,19-,20-,21-,22-,23-,26+/m0/s1.
What are the key properties of (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol?
(2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol has a molecular weight of 454.77 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,6R,8S,8aS,9S,10aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-1,1,4a,8-tetramethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-ol is sourced from PubChem (CID 73333452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).