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

C23H38O4 — CID 12047559

IUPACmethyl (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
SMILESCCO[C@@]1(C(C)C)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2CC1
InChIInChI=1S/C23H38O4/c1-7-27-23(15(2)3)12-9-17-16(14-23)18(24)13-19-21(17,4)10-8-11-22(19,5)20(25)26-6/h14-15,17-19,24H,7-13H2,1-6H3/t17-,18+,19+,21+,22+,23+/m0/s1
InChIKeyXEKFBYAXMLUPDU-UDKKZWDASA-N
MW378.55 g/mol
LogP4.50
Rot. Bonds4

About 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

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 (PubChem CID 12047559) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID12047559
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namemethyl (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
SMILESCCO[C@@]1(C(C)C)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2CC1
InChIInChI=1S/C23H38O4/c1-7-27-23(15(2)3)12-9-17-16(14-23)18(24)13-19-21(17,4)10-8-11-22(19,5)20(25)26-6/h14-15,17-19,24H,7-13H2,1-6H3/t17-,18+,19+,21+,22+,23+/m0/s1
InChIKeyXEKFBYAXMLUPDU-UDKKZWDASA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
CID 102192518
methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 139096061
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
methyl (1R,2S,4S,5R,9S,10S,13S)-2,13-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 15736784
methyl (1R,4aS,9S,10aR)-8,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 53382443
methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73193532
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@@]1(C(C)C)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is XEKFBYAXMLUPDU-UDKKZWDASA-N. The full InChI is InChI=1S/C23H38O4/c1-7-27-23(15(2)3)12-9-17-16(14-23)18(24)13-19-21(17,4)10-8-11-22(19,5)20(25)26-6/h14-15,17-19,24H,7-13H2,1-6H3/t17-,18+,19+,21+,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12047559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).