(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine

C49H94N4O — CID 145148511

IUPAC(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine
SMILESC/C=C(\C)N.CC.CC.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4C(C)(CC=O)C(c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C36H56N2O.C4H9N.4C2H6.CH5N/c1-23(2)8-7-9-24(3)29-11-12-31-28-10-13-33-35(5,32(28)15-16-34(29,31)4)17-14-30(36(33,6)18-19-39)25-20-26(37)22-27(38)21-25;1-3-4(2)5;5*1-2/h13,19-24,28-32H,7-12,14-18,37-38H2,1-6H3;3H,5H2,1-2H3;4*1-2H3;2H2,1H3/b;4-3+;;;;;
InChIKeyXYMORSBCSRPZJL-ULGHKEEBSA-N
MW755.32 g/mol
LogP13.73
Rot. Bonds8

About (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine

(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine (PubChem CID 145148511) has the molecular formula C49H94N4O and a molecular weight of 755.32 g/mol. Its IUPAC name is (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine.

Molecular Properties

Compound Name(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine
PubChem CID145148511
Molecular FormulaC49H94N4O
Molecular Weight755.32 g/mol
Exact Mass754.74
IUPAC Name(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine
SMILESC/C=C(\C)N.CC.CC.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4C(C)(CC=O)C(c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C36H56N2O.C4H9N.4C2H6.CH5N/c1-23(2)8-7-9-24(3)29-11-12-31-28-10-13-33-35(5,32(28)15-16-34(29,31)4)17-14-30(36(33,6)18-19-39)25-20-26(37)22-27(38)21-25;1-3-4(2)5;5*1-2/h13,19-24,28-32H,7-12,14-18,37-38H2,1-6H3;3H,5H2,1-2H3;4*1-2H3;2H2,1H3/b;4-3+;;;;;
InChIKeyXYMORSBCSRPZJL-ULGHKEEBSA-N
XLogP13.73
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.32
LogP ≤ 513.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine with MolForge

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Related Compounds

5-[3-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine
CID 144549527
[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate
CID 58566970
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methane
CID 144519897
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 54267291
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetaldehyde
CID 87771011
N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide
CID 20836461
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57375374
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739578

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine?
The IUPAC name of (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine (CID 145148511) is (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine.
What is the SMILES notation for (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine?
The canonical SMILES for (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine is C/C=C(\C)N.CC.CC.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4C(C)(CC=O)C(c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN.
What is the InChIKey of (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine?
The InChIKey is XYMORSBCSRPZJL-ULGHKEEBSA-N. The full InChI is InChI=1S/C36H56N2O.C4H9N.4C2H6.CH5N/c1-23(2)8-7-9-24(3)29-11-12-31-28-10-13-33-35(5,32(28)15-16-34(29,31)4)17-14-30(36(33,6)18-19-39)25-20-26(37)22-27(38)21-25;1-3-4(2)5;5*1-2/h13,19-24,28-32H,7-12,14-18,37-38H2,1-6H3;3H,5H2,1-2H3;4*1-2H3;2H2,1H3/b;4-3+;;;;;.
What are the key properties of (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine?
(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine has a molecular weight of 755.32 g/mol, XLogP of 13.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine is sourced from PubChem (CID 145148511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).