methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate

C20H32O4 — CID 57375943

IUPACmethyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@]2(C)[C@H]3CC[C@@](O)(C(C)C)[C@@H](O)C3=CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-12(2)20(23)11-9-16-13(17(20)21)7-8-15-14(18(22)24-4)6-5-10-19(15,16)3/h7,12,14-17,21,23H,5-6,8-11H2,1-4H3/t14-,15+,16+,17+,19-,20-/m1/s1
InChIKeyUJSIFMLXENIXBA-QRNRZKQXSA-N
MW336.47 g/mol
LogP3.07
Rot. Bonds2

About methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate

methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 57375943) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID57375943
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@]2(C)[C@H]3CC[C@@](O)(C(C)C)[C@@H](O)C3=CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-12(2)20(23)11-9-16-13(17(20)21)7-8-15-14(18(22)24-4)6-5-10-19(15,16)3/h7,12,14-17,21,23H,5-6,8-11H2,1-4H3/t14-,15+,16+,17+,19-,20-/m1/s1
InChIKeyUJSIFMLXENIXBA-QRNRZKQXSA-N
XLogP3.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
methyl 2-(1-hydroxyethyl)cyclopentane-1-carboxylate
CID 89342886
methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 11823306
(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
CID 171150747
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432
methyl (1R,4aR,4bR,7S,9R,10aR)-7-ethoxy-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 12047559
trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
CID 125124580
methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 57180932
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
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CID 147403708

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate (CID 57375943) is methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate is COC(=O)[C@@H]1CCC[C@@]2(C)[C@H]3CC[C@@](O)(C(C)C)[C@@H](O)C3=CC[C@@H]12.
What is the InChIKey of methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is UJSIFMLXENIXBA-QRNRZKQXSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)20(23)11-9-16-13(17(20)21)7-8-15-14(18(22)24-4)6-5-10-19(15,16)3/h7,12,14-17,21,23H,5-6,8-11H2,1-4H3/t14-,15+,16+,17+,19-,20-/m1/s1.
What are the key properties of methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate?
methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 57375943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).