methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate

C28H40O8S — CID 11731211

IUPACmethyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@](CO)(COS(=O)(=O)c4ccc(C)cc4)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C28H40O8S/c1-19-5-8-21(9-6-19)37(31,32)36-17-28(16-29)14-11-22-20(15-28)7-10-23-25(26(30)34-4)24(35-18-33-3)12-13-27(22,23)2/h5-10,20,22-25,29H,11-18H2,1-4H3/t20-,22-,23+,24+,25+,27-,28+/m1/s1
InChIKeyZWOHEJAUVYTILU-MTJUBVECSA-N
MW536.69 g/mol
LogP3.86
Rot. Bonds9

About methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate

methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 11731211) has the molecular formula C28H40O8S and a molecular weight of 536.69 g/mol. Its IUPAC name is methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
PubChem CID11731211
Molecular FormulaC28H40O8S
Molecular Weight536.69 g/mol
Exact Mass536.24
IUPAC Namemethyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@](CO)(COS(=O)(=O)c4ccc(C)cc4)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C28H40O8S/c1-19-5-8-21(9-6-19)37(31,32)36-17-28(16-29)14-11-22-20(15-28)7-10-23-25(26(30)34-4)24(35-18-33-3)12-13-27(22,23)2/h5-10,20,22-25,29H,11-18H2,1-4H3/t20-,22-,23+,24+,25+,27-,28+/m1/s1
InChIKeyZWOHEJAUVYTILU-MTJUBVECSA-N
XLogP3.86
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate (CID 11731211) is methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate is COCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@](CO)(COS(=O)(=O)c4ccc(C)cc4)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is ZWOHEJAUVYTILU-MTJUBVECSA-N. The full InChI is InChI=1S/C28H40O8S/c1-19-5-8-21(9-6-19)37(31,32)36-17-28(16-29)14-11-22-20(15-28)7-10-23-25(26(30)34-4)24(35-18-33-3)12-13-27(22,23)2/h5-10,20,22-25,29H,11-18H2,1-4H3/t20-,22-,23+,24+,25+,27-,28+/m1/s1.
What are the key properties of methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 536.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a-methyl-7-[(4-methylphenyl)sulfonyloxymethyl]-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11731211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).