4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium

C53H100N2O4Y — CID 164590734

About 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium

4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium (PubChem CID 164590734) has the molecular formula C53H100N2O4Y and a molecular weight of 918.30 g/mol. Its IUPAC name is 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium.

Molecular Properties

• Compound Name: 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium
• PubChem CID: 164590734
• Molecular Formula: C53H100N2O4Y
• Molecular Weight: 918.30 g/mol
• Exact Mass: 917.67
• IUPAC Name: 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium
• SMILES: C=C(CCC=O)CC1CCC2(C)C(=CCC3(N)C2CCC2(C)C(CCCCC(C)C)CCC23)C1.C=CCC(C)(CCC)CCOCCC(CO)CCC.CCN(O)CC.[H][H].[Y]
• InChI: InChI=1S/C32H53NO.C17H34O2.C4H11NO.Y.H2/c1-23(2)9-6-7-11-26-12-13-28-30(26,4)18-16-29-31(5)17-14-25(21-24(3)10-8-20-34)22-27(31)15-19-32(28,29)33;1-5-8-16(15-18)9-13-19-14-12-17(4,10-6-2)11-7-3;1-3-5(6)4-2;;/h15,20,23,25-26,28-29H,3,6-14,16-19,21-22,33H2,1-2,4-5H3;6,16,18H,2,5,7-15H2,1,3-4H3;6H,3-4H2,1-2H3;;1H
• InChIKey: MKIAIYHAGVXJBW-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 96.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.30
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium?

The IUPAC name of 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium (CID 164590734) is 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium.

What is the SMILES notation for 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium?

The canonical SMILES for 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium is C=C(CCC=O)CC1CCC2(C)C(=CCC3(N)C2CCC2(C)C(CCCCC(C)C)CCC23)C1.C=CCC(C)(CCC)CCOCCC(CO)CCC.CCN(O)CC.[H][H].[Y].

What is the InChIKey of 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium?

The InChIKey is MKIAIYHAGVXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO.C17H34O2.C4H11NO.Y.H2/c1-23(2)9-6-7-11-26-12-13-28-30(26,4)18-16-29-31(5)17-14-25(21-24(3)10-8-20-34)22-27(31)15-19-32(28,29)33;1-5-8-16(15-18)9-13-19-14-12-17(4,10-6-2)11-7-3;1-3-5(6)4-2;;/h15,20,23,25-26,28-29H,3,6-14,16-19,21-22,33H2,1-2,4-5H3;6,16,18H,2,5,7-15H2,1,3-4H3;6H,3-4H2,1-2H3;;1H.

What are the key properties of 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium?

4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium has a molecular weight of 918.30 g/mol, XLogP of 13.94, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium is sourced from PubChem (CID 164590734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).