(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C30H51NO — CID 54573655

IUPAC(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCCCCCCCCCCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C30H51NO/c1-6-7-8-9-10-11-12-13-21-31-28(32)30(5)20-14-19-29(4)26-17-15-24(23(2)3)22-25(26)16-18-27(29)30/h16,22-23,26-27H,6-15,17-21H2,1-5H3,(H,31,32)/t26-,27?,29-,30+/m1/s1
InChIKeyZZBJCRCKMUSICZ-LSFPQIFWSA-N
MW441.74 g/mol
LogP8.38
Rot. Bonds11

About (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 54573655) has the molecular formula C30H51NO and a molecular weight of 441.74 g/mol. Its IUPAC name is (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID54573655
Molecular FormulaC30H51NO
Molecular Weight441.74 g/mol
Exact Mass441.40
IUPAC Name(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCCCCCCCCCCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C30H51NO/c1-6-7-8-9-10-11-12-13-21-31-28(32)30(5)20-14-19-29(4)26-17-15-24(23(2)3)22-25(26)16-18-27(29)30/h16,22-23,26-27H,6-15,17-21H2,1-5H3,(H,31,32)/t26-,27?,29-,30+/m1/s1
InChIKeyZZBJCRCKMUSICZ-LSFPQIFWSA-N
XLogP8.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-1-carboxamide
CID 149891805
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
CID 150781593
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-2-carboxamide
CID 152269764
(1S,4S,5R,9R,13R)-N-hexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866274
(1S,4S,5R,9R,13R)-N-cyclohexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866276
(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866605
(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866607
(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866609
methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate
CID 155527640
N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide
CID 162648888
N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide
CID 162652941
N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide
CID 162653724

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 54573655) is (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CCCCCCCCCCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is ZZBJCRCKMUSICZ-LSFPQIFWSA-N. The full InChI is InChI=1S/C30H51NO/c1-6-7-8-9-10-11-12-13-21-31-28(32)30(5)20-14-19-29(4)26-17-15-24(23(2)3)22-25(26)16-18-27(29)30/h16,22-23,26-27H,6-15,17-21H2,1-5H3,(H,31,32)/t26-,27?,29-,30+/m1/s1.
What are the key properties of (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 441.74 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS)-N-decyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 54573655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).