6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid

C29H45NO4 — CID 67516433

IUPAC6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid
SMILESCC(N)CCCC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41N.C4H4O4/c1-18(2)20-10-12-22-21(17-20)11-13-23-24(4,14-7-6-9-19(3)26)15-8-16-25(22,23)5;5-3(6)1-2-4(7)8/h10,12,17-19,23H,6-9,11,13-16,26H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,23-,24+,25+;/m0./s1
InChIKeyPFGWLPVEIIAQMX-GRTDZYQNSA-N
MW471.68 g/mol
LogP6.44
Rot. Bonds8

About 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid

6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid (PubChem CID 67516433) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid
PubChem CID67516433
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid
SMILESCC(N)CCCC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41N.C4H4O4/c1-18(2)20-10-12-22-21(17-20)11-13-23-24(4,14-7-6-9-19(3)26)15-8-16-25(22,23)5;5-3(6)1-2-4(7)8/h10,12,17-19,23H,6-9,11,13-16,26H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,23-,24+,25+;/m0./s1
InChIKeyPFGWLPVEIIAQMX-GRTDZYQNSA-N
XLogP6.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid?
The IUPAC name of 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid (CID 67516433) is 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid is CC(N)CCCC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid?
The InChIKey is PFGWLPVEIIAQMX-GRTDZYQNSA-N. The full InChI is InChI=1S/C25H41N.C4H4O4/c1-18(2)20-10-12-22-21(17-20)11-13-23-24(4,14-7-6-9-19(3)26)15-8-16-25(22,23)5;5-3(6)1-2-4(7)8/h10,12,17-19,23H,6-9,11,13-16,26H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,23-,24+,25+;/m0./s1.
What are the key properties of 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid?
6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid has a molecular weight of 471.68 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 67516433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).