2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C39H66N2O5 — CID 162826380

IUPAC2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(C(O)CCCCC)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(O)CCNC)C1O)CCC=C(C)CNCC
InChIInChI=1S/C39H66N2O5/c1-7-9-10-19-36(44)33(17-12-15-29(3)14-11-16-30(4)27-41-8-2)34-21-23-39(37(34)45)35(18-13-26-42)32(31(5)28-43)20-22-38(39,46)24-25-40-6/h12,15-17,28,34-37,40-42,44-46H,3,7-11,13-14,18-27H2,1-2,4-6H3
InChIKeyCHCKEAKMHNFOSD-UHFFFAOYSA-N
MW642.97 g/mol
LogP6.10
Rot. Bonds21

About 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 162826380) has the molecular formula C39H66N2O5 and a molecular weight of 642.97 g/mol. Its IUPAC name is 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID162826380
Molecular FormulaC39H66N2O5
Molecular Weight642.97 g/mol
Exact Mass642.50
IUPAC Name2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(C(O)CCCCC)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(O)CCNC)C1O)CCC=C(C)CNCC
InChIInChI=1S/C39H66N2O5/c1-7-9-10-19-36(44)33(17-12-15-29(3)14-11-16-30(4)27-41-8-2)34-21-23-39(37(34)45)35(18-13-26-42)32(31(5)28-43)20-22-38(39,46)24-25-40-6/h12,15-17,28,34-37,40-42,44-46H,3,7-11,13-14,18-27H2,1-2,4-6H3
InChIKeyCHCKEAKMHNFOSD-UHFFFAOYSA-N
XLogP6.10
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 56.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 162826380) is 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is C=C(C=CC=C(C(O)CCCCC)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(O)CCNC)C1O)CCC=C(C)CNCC.
What is the InChIKey of 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The InChIKey is CHCKEAKMHNFOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N2O5/c1-7-9-10-19-36(44)33(17-12-15-29(3)14-11-16-30(4)27-41-8-2)34-21-23-39(37(34)45)35(18-13-26-42)32(31(5)28-43)20-22-38(39,46)24-25-40-6/h12,15-17,28,34-37,40-42,44-46H,3,7-11,13-14,18-27H2,1-2,4-6H3.
What are the key properties of 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal has a molecular weight of 642.97 g/mol, XLogP of 6.10, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).