(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione

C32H50O3SSi — CID 102130936

IUPAC(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione
SMILESCC(C)[Si](O[C@H]1CC[C@]2(C)[C@@H]3CC(=O)CC[C@@]3(CSc3ccccc3)C(=O)C[C@H]2[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C32H50O3SSi/c1-21(2)37(22(3)4,23(5)6)35-28-15-16-31(8)27(24(28)7)19-30(34)32(17-14-25(33)18-29(31)32)20-36-26-12-10-9-11-13-26/h9-13,21-24,27-29H,14-20H2,1-8H3/t24-,27-,28-,29-,31-,32-/m0/s1
InChIKeyMEPUDOMMJSXTEN-CRYRSLIFSA-N
MW542.90 g/mol
LogP8.72
Rot. Bonds8

About (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione

(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione (PubChem CID 102130936) has the molecular formula C32H50O3SSi and a molecular weight of 542.90 g/mol. Its IUPAC name is (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione.

Molecular Properties

Compound Name(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione
PubChem CID102130936
Molecular FormulaC32H50O3SSi
Molecular Weight542.90 g/mol
Exact Mass542.32
IUPAC Name(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione
SMILESCC(C)[Si](O[C@H]1CC[C@]2(C)[C@@H]3CC(=O)CC[C@@]3(CSc3ccccc3)C(=O)C[C@H]2[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C32H50O3SSi/c1-21(2)37(22(3)4,23(5)6)35-28-15-16-31(8)27(24(28)7)19-30(34)32(17-14-25(33)18-29(31)32)20-36-26-12-10-9-11-13-26/h9-13,21-24,27-29H,14-20H2,1-8H3/t24-,27-,28-,29-,31-,32-/m0/s1
InChIKeyMEPUDOMMJSXTEN-CRYRSLIFSA-N
XLogP8.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione with MolForge

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Related Compounds

(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
CID 10713706
(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 10886235
(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 11144201
methyl (Z,2R)-4-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate
CID 14352481
(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one
CID 15923496
(2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 100915208
(2Z,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 177405478

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione?
The IUPAC name of (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione (CID 102130936) is (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione.
What is the SMILES notation for (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione?
The canonical SMILES for (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione is CC(C)[Si](O[C@H]1CC[C@]2(C)[C@@H]3CC(=O)CC[C@@]3(CSc3ccccc3)C(=O)C[C@H]2[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione?
The InChIKey is MEPUDOMMJSXTEN-CRYRSLIFSA-N. The full InChI is InChI=1S/C32H50O3SSi/c1-21(2)37(22(3)4,23(5)6)35-28-15-16-31(8)27(24(28)7)19-30(34)32(17-14-25(33)18-29(31)32)20-36-26-12-10-9-11-13-26/h9-13,21-24,27-29H,14-20H2,1-8H3/t24-,27-,28-,29-,31-,32-/m0/s1.
What are the key properties of (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione?
(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione has a molecular weight of 542.90 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione is sourced from PubChem (CID 102130936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).