2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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

C40H62N2O5 — CID 162825863

IUPAC2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1(CC=C(C)CNCC)CCCC1
InChIInChI=1S/C40H62N2O5/c1-6-42-25-28(2)14-19-38(17-7-8-18-38)30(4)10-9-11-33(27-45)34-15-20-40(37(34)46)36-31(16-23-43)12-13-32(35(36)29(3)26-44)24-39(40,47)21-22-41-5/h9-14,26,31-32,34,36-37,41-43,45-47H,4,6-8,15-25,27H2,1-3,5H3
InChIKeyFNTNGYWKQSXXRR-UHFFFAOYSA-N
MW650.94 g/mol
LogP5.34
Rot. Bonds16

About 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 162825863) has the molecular formula C40H62N2O5 and a molecular weight of 650.94 g/mol. Its IUPAC name is 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 CID162825863
Molecular FormulaC40H62N2O5
Molecular Weight650.94 g/mol
Exact Mass650.47
IUPAC Name2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1(CC=C(C)CNCC)CCCC1
InChIInChI=1S/C40H62N2O5/c1-6-42-25-28(2)14-19-38(17-7-8-18-38)30(4)10-9-11-33(27-45)34-15-20-40(37(34)46)36-31(16-23-43)12-13-32(35(36)29(3)26-44)24-39(40,47)21-22-41-5/h9-14,26,31-32,34,36-37,41-43,45-47H,4,6-8,15-25,27H2,1-3,5H3
InChIKeyFNTNGYWKQSXXRR-UHFFFAOYSA-N
XLogP5.34
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 162825863) is 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1(CC=C(C)CNCC)CCCC1.
What is the InChIKey of 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 FNTNGYWKQSXXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2O5/c1-6-42-25-28(2)14-19-38(17-7-8-18-38)30(4)10-9-11-33(27-45)34-15-20-40(37(34)46)36-31(16-23-43)12-13-32(35(36)29(3)26-44)24-39(40,47)21-22-41-5/h9-14,26,31-32,34,36-37,41-43,45-47H,4,6-8,15-25,27H2,1-3,5H3.
What are the key properties of 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 650.94 g/mol, XLogP of 5.34, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3'-[6-[1-[4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-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 162825863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).