2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C41H66N2O5 — CID 162824304

IUPAC2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(C(O)CCCCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)CNCC
InChIInChI=1S/C41H66N2O5/c1-7-9-10-17-36(46)34(16-12-14-29(3)13-11-15-30(4)27-43-8-2)35-20-22-41(39(35)47)38-32(21-25-44)18-19-33(37(38)31(5)28-45)26-40(41,48)23-24-42-6/h12,14-16,18-19,28,32-33,35-36,38-39,42-44,46-48H,3,7-11,13,17,20-27H2,1-2,4-6H3
InChIKeyDQQRFSUSJZEJHV-UHFFFAOYSA-N
MW666.99 g/mol
LogP6.12
Rot. Bonds20

About 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 162824304) has the molecular formula C41H66N2O5 and a molecular weight of 666.99 g/mol. Its IUPAC name is 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

Compound Name2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
PubChem CID162824304
Molecular FormulaC41H66N2O5
Molecular Weight666.99 g/mol
Exact Mass666.50
IUPAC Name2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(C(O)CCCCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)CNCC
InChIInChI=1S/C41H66N2O5/c1-7-9-10-17-36(46)34(16-12-14-29(3)13-11-15-30(4)27-43-8-2)35-20-22-41(39(35)47)38-32(21-25-44)18-19-33(37(38)31(5)28-45)26-40(41,48)23-24-42-6/h12,14-16,18-19,28,32-33,35-36,38-39,42-44,46-48H,3,7-11,13,17,20-27H2,1-2,4-6H3
InChIKeyDQQRFSUSJZEJHV-UHFFFAOYSA-N
XLogP6.12
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 56.12
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'}

Analyze 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal with MolForge

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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]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The IUPAC name of 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 162824304) is 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.
What is the SMILES notation for 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The canonical SMILES for 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(C=CC=C(C(O)CCCCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)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]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The InChIKey is DQQRFSUSJZEJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N2O5/c1-7-9-10-17-36(46)34(16-12-14-29(3)13-11-15-30(4)27-43-8-2)35-20-22-41(39(35)47)38-32(21-25-44)18-19-33(37(38)31(5)28-45)26-40(41,48)23-24-42-6/h12,14-16,18-19,28,32-33,35-36,38-39,42-44,46-48H,3,7-11,13,17,20-27H2,1-2,4-6H3.
What are the key properties of 2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
2-[3'-[16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 666.99 g/mol, XLogP of 6.12, 20 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]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 162824304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).