17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene

C34H67N3 — CID 154649677

IUPAC17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene
SMILESC=C.C=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CCC12C.C=CC(C)C.CCN(C)N.CN
InChIInChI=1S/C23H38.C5H10.C3H10N2.C2H4.CH5N/c1-5-16(3)21-10-11-22-20-9-7-17-14-15(2)6-8-18(17)19(20)12-13-23(21,22)4;1-4-5(2)3;1-3-5(2)4;2*1-2/h15,17-22H,3,5-14H2,1-2,4H3;4-5H,1H2,2-3H3;3-4H2,1-2H3;1-2H2;2H2,1H3
InChIKeyWGPHPCBFNTYYFZ-UHFFFAOYSA-N
MW517.93 g/mol
LogP8.87
Rot. Bonds4

About 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene

17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene (PubChem CID 154649677) has the molecular formula C34H67N3 and a molecular weight of 517.93 g/mol. Its IUPAC name is 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene.

Molecular Properties

Compound Name17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene
PubChem CID154649677
Molecular FormulaC34H67N3
Molecular Weight517.93 g/mol
Exact Mass517.53
IUPAC Name17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene
SMILESC=C.C=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CCC12C.C=CC(C)C.CCN(C)N.CN
InChIInChI=1S/C23H38.C5H10.C3H10N2.C2H4.CH5N/c1-5-16(3)21-10-11-22-20-9-7-17-14-15(2)6-8-18(17)19(20)12-13-23(21,22)4;1-4-5(2)3;1-3-5(2)4;2*1-2/h15,17-22H,3,5-14H2,1-2,4H3;4-5H,1H2,2-3H3;3-4H2,1-2H3;1-2H2;2H2,1H3
InChIKeyWGPHPCBFNTYYFZ-UHFFFAOYSA-N
XLogP8.87
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene with MolForge

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Related Compounds

2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
(Z)-2-amino-3-[amino-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371
(17S)-N,3,13-trimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175642
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
(3S,5R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442709
(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170198665
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 155751511
1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669

Frequently Asked Questions

What is the IUPAC name of 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene?
The IUPAC name of 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene (CID 154649677) is 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene.
What is the SMILES notation for 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene?
The canonical SMILES for 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene is C=C.C=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CCC12C.C=CC(C)C.CCN(C)N.CN.
What is the InChIKey of 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene?
The InChIKey is WGPHPCBFNTYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38.C5H10.C3H10N2.C2H4.CH5N/c1-5-16(3)21-10-11-22-20-9-7-17-14-15(2)6-8-18(17)19(20)12-13-23(21,22)4;1-4-5(2)3;1-3-5(2)4;2*1-2/h15,17-22H,3,5-14H2,1-2,4H3;4-5H,1H2,2-3H3;3-4H2,1-2H3;1-2H2;2H2,1H3.
What are the key properties of 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene?
17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene has a molecular weight of 517.93 g/mol, XLogP of 8.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene is sourced from PubChem (CID 154649677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).