2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C25H44N4O2 — CID 155106526

IUPAC2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC12CCC3C4CCC(COCC/C=C\NNN)CC4CCC3C1CCC2C(=O)CN
InChIInChI=1S/C25H44N4O2/c1-25-11-10-20-19-6-4-17(16-31-13-3-2-12-28-29-27)14-18(19)5-7-21(20)22(25)8-9-23(25)24(30)15-26/h2,12,17-23,28-29H,3-11,13-16,26-27H2,1H3/b12-2-
InChIKeyDBFHFCLXVDBVPA-OIXVIMQBSA-N
MW432.65 g/mol
LogP3.29
Rot. Bonds9

About 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 155106526) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID155106526
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC12CCC3C4CCC(COCC/C=C\NNN)CC4CCC3C1CCC2C(=O)CN
InChIInChI=1S/C25H44N4O2/c1-25-11-10-20-19-6-4-17(16-31-13-3-2-12-28-29-27)14-18(19)5-7-21(20)22(25)8-9-23(25)24(30)15-26/h2,12,17-23,28-29H,3-11,13-16,26-27H2,1H3/b12-2-
InChIKeyDBFHFCLXVDBVPA-OIXVIMQBSA-N
XLogP3.29
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 155106526) is 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC12CCC3C4CCC(COCC/C=C\NNN)CC4CCC3C1CCC2C(=O)CN.
What is the InChIKey of 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is DBFHFCLXVDBVPA-OIXVIMQBSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-25-11-10-20-19-6-4-17(16-31-13-3-2-12-28-29-27)14-18(19)5-7-21(20)22(25)8-9-23(25)24(30)15-26/h2,12,17-23,28-29H,3-11,13-16,26-27H2,1H3/b12-2-.
What are the key properties of 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 432.65 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[[(Z)-4-(2-aminohydrazinyl)but-3-enoxy]methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 155106526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).