[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane

C38H55N2O3+ — CID 153362611

IUPAC[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane
SMILESCC.CC12CCC[C@](C)(C(=O)[N+](C)(C)C(=O)[C@@]3(C)CCCC4(C)c5cc(O)ccc5CCC43)C1CCc1ccc(N)cc12
InChIInChI=1S/C36H48N2O3.C2H6/c1-33-17-7-19-35(3,29(33)15-11-23-9-13-25(37)21-27(23)33)31(40)38(5,6)32(41)36(4)20-8-18-34(2)28-22-26(39)14-10-24(28)12-16-30(34)36;1-2/h9-10,13-14,21-22,29-30H,7-8,11-12,15-20,37H2,1-6H3;1-2H3/p+1/t29?,30?,33?,34?,35-,36-;/m0./s1
InChIKeyOBQHVGKMMJQDIV-BRSAIJGLSA-O
MW587.87 g/mol
LogP7.85
Rot. Bonds2

About [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane

[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane (PubChem CID 153362611) has the molecular formula C38H55N2O3+ and a molecular weight of 587.87 g/mol. Its IUPAC name is [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane.

Molecular Properties

Compound Name[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane
PubChem CID153362611
Molecular FormulaC38H55N2O3+
Molecular Weight587.87 g/mol
Exact Mass587.42
IUPAC Name[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane
SMILESCC.CC12CCC[C@](C)(C(=O)[N+](C)(C)C(=O)[C@@]3(C)CCCC4(C)c5cc(O)ccc5CCC43)C1CCc1ccc(N)cc12
InChIInChI=1S/C36H48N2O3.C2H6/c1-33-17-7-19-35(3,29(33)15-11-23-9-13-25(37)21-27(23)33)31(40)38(5,6)32(41)36(4)20-8-18-34(2)28-22-26(39)14-10-24(28)12-16-30(34)36;1-2/h9-10,13-14,21-22,29-30H,7-8,11-12,15-20,37H2,1-6H3;1-2H3/p+1/t29?,30?,33?,34?,35-,36-;/m0./s1
InChIKeyOBQHVGKMMJQDIV-BRSAIJGLSA-O
XLogP7.85
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane with MolForge

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Related Compounds

(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
(1R,4aS,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 7067256
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10029541
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
CID 59078712
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
CID 135379458
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 163302422
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379665

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane?
The IUPAC name of [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane (CID 153362611) is [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane.
What is the SMILES notation for [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane?
The canonical SMILES for [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane is CC.CC12CCC[C@](C)(C(=O)[N+](C)(C)C(=O)[C@@]3(C)CCCC4(C)c5cc(O)ccc5CCC43)C1CCc1ccc(N)cc12.
What is the InChIKey of [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane?
The InChIKey is OBQHVGKMMJQDIV-BRSAIJGLSA-O. The full InChI is InChI=1S/C36H48N2O3.C2H6/c1-33-17-7-19-35(3,29(33)15-11-23-9-13-25(37)21-27(23)33)31(40)38(5,6)32(41)36(4)20-8-18-34(2)28-22-26(39)14-10-24(28)12-16-30(34)36;1-2/h9-10,13-14,21-22,29-30H,7-8,11-12,15-20,37H2,1-6H3;1-2H3/p+1/t29?,30?,33?,34?,35-,36-;/m0./s1.
What are the key properties of [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane?
[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane has a molecular weight of 587.87 g/mol, XLogP of 7.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane is sourced from PubChem (CID 153362611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).