N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide

C21H33NO — CID 86576396

IUPACN-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide
SMILESC=C(C)/C=C/[C@]12C[C@H](C)C3CC[C@](C)(NC=O)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H33NO/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,22-13-23)18(19(17)21)7-6-16(21)4/h8,11,13,15-19H,1,6-7,9-10,12H2,2-5H3,(H,22,23)/b11-8+/t15-,16+,17?,18-,19+,20-,21-/m0/s1
InChIKeyLRROLTVIMJUAAP-DITHMWACSA-N
MW315.50 g/mol
LogP4.72
Rot. Bonds4

About N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide

N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide (PubChem CID 86576396) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide.

Molecular Properties

Compound NameN-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide
PubChem CID86576396
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide
SMILESC=C(C)/C=C/[C@]12C[C@H](C)C3CC[C@](C)(NC=O)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H33NO/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,22-13-23)18(19(17)21)7-6-16(21)4/h8,11,13,15-19H,1,6-7,9-10,12H2,2-5H3,(H,22,23)/b11-8+/t15-,16+,17?,18-,19+,20-,21-/m0/s1
InChIKeyLRROLTVIMJUAAP-DITHMWACSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide with MolForge

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Related Compounds

[(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]-methylazanide
CID 163127285
(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile
CID 44566852
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
CID 162892394
N-[(1S,3aR,4S,5aS,10aS,10bS,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyren-1-yl]formamide
CID 45268811
[3,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
CID 12729767
[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
CID 5363751
1,2-dimethylcyclobutan-1-amine;formic acid
CID 175124192
N-[(1R,4R,8aR)-1,6-dimethyl-4-(2-prop-1-en-2-yl-3,6-dihydro-2H-pyran-5-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 162861620
methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide
CID 163143615
N-(2-formamido-2-methylcyclopropyl)formamide
CID 174912967
1-formamido-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744877

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide?
The IUPAC name of N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide (CID 86576396) is N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide.
What is the SMILES notation for N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide?
The canonical SMILES for N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide is C=C(C)/C=C/[C@]12C[C@H](C)C3CC[C@](C)(NC=O)[C@@H](CC[C@H]1C)[C@@H]32.
What is the InChIKey of N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide?
The InChIKey is LRROLTVIMJUAAP-DITHMWACSA-N. The full InChI is InChI=1S/C21H33NO/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,22-13-23)18(19(17)21)7-6-16(21)4/h8,11,13,15-19H,1,6-7,9-10,12H2,2-5H3,(H,22,23)/b11-8+/t15-,16+,17?,18-,19+,20-,21-/m0/s1.
What are the key properties of N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide?
N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide has a molecular weight of 315.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]formamide is sourced from PubChem (CID 86576396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).