(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid

C27H38N2O6 — CID 56970646

IUPAC(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(/C=N/OCCCN)CCC[C@]21C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H34N2O2.C4H4O4/c1-16(2)17-7-8-19-18(13-17)20(26)14-21-22(3,9-5-10-23(19,21)4)15-25-27-12-6-11-24;5-3(6)1-2-4(7)8/h7-8,13,15-16,21H,5-6,9-12,14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b25-15+;2-1+/t21?,22-,23-;/m1./s1
InChIKeyRUGWQFUZRMZBJW-FGQRSMRGSA-N
MW486.61 g/mol
LogP4.52
Rot. Bonds8

About (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid

(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid (PubChem CID 56970646) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid
PubChem CID56970646
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(/C=N/OCCCN)CCC[C@]21C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H34N2O2.C4H4O4/c1-16(2)17-7-8-19-18(13-17)20(26)14-21-22(3,9-5-10-23(19,21)4)15-25-27-12-6-11-24;5-3(6)1-2-4(7)8/h7-8,13,15-16,21H,5-6,9-12,14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b25-15+;2-1+/t21?,22-,23-;/m1./s1
InChIKeyRUGWQFUZRMZBJW-FGQRSMRGSA-N
XLogP4.52
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid?
The IUPAC name of (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid (CID 56970646) is (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid.
What is the SMILES notation for (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid?
The canonical SMILES for (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid is CC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(/C=N/OCCCN)CCC[C@]21C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid?
The InChIKey is RUGWQFUZRMZBJW-FGQRSMRGSA-N. The full InChI is InChI=1S/C23H34N2O2.C4H4O4/c1-16(2)17-7-8-19-18(13-17)20(26)14-21-22(3,9-5-10-23(19,21)4)15-25-27-12-6-11-24;5-3(6)1-2-4(7)8/h7-8,13,15-16,21H,5-6,9-12,14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b25-15+;2-1+/t21?,22-,23-;/m1./s1.
What are the key properties of (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid?
(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid has a molecular weight of 486.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 56970646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).