2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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

C46H66N2O6 — CID 162985639

IUPAC2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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(COCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(C)Cc2cccc(c2)C1
InChIInChI=1S/C46H66N2O6/c1-7-54-29-39(13-8-10-30(2)37-15-14-31(3)44(52)48-33(5)24-34-11-9-12-35(25-34)26-37)40-18-20-46(43(40)51)42-36(19-23-49)16-17-38(41(42)32(4)28-50)27-45(46,53)21-22-47-6/h8-14,16-17,25,28,33,36-38,40,42-44,47-49,51-53H,2,7,15,18-24,26-27,29H2,1,3-6H3
InChIKeyYWBSOVXZZCBOKO-UHFFFAOYSA-N
MW743.04 g/mol
LogP5.93
Rot. Bonds13

About 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 162985639) has the molecular formula C46H66N2O6 and a molecular weight of 743.04 g/mol. Its IUPAC name is 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 CID162985639
Molecular FormulaC46H66N2O6
Molecular Weight743.04 g/mol
Exact Mass742.49
IUPAC Name2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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(COCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(C)Cc2cccc(c2)C1
InChIInChI=1S/C46H66N2O6/c1-7-54-29-39(13-8-10-30(2)37-15-14-31(3)44(52)48-33(5)24-34-11-9-12-35(25-34)26-37)40-18-20-46(43(40)51)42-36(19-23-49)16-17-38(41(42)32(4)28-50)27-45(46,53)21-22-47-6/h8-14,16-17,25,28,33,36-38,40,42-44,47-49,51-53H,2,7,15,18-24,26-27,29H2,1,3-6H3
InChIKeyYWBSOVXZZCBOKO-UHFFFAOYSA-N
XLogP5.93
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.04
LogP ≤ 55.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 162985639) is 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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(COCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(C)Cc2cccc(c2)C1.
What is the InChIKey of 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 YWBSOVXZZCBOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N2O6/c1-7-54-29-39(13-8-10-30(2)37-15-14-31(3)44(52)48-33(5)24-34-11-9-12-35(25-34)26-37)40-18-20-46(43(40)51)42-36(19-23-49)16-17-38(41(42)32(4)28-50)27-45(46,53)21-22-47-6/h8-14,16-17,25,28,33,36-38,40,42-44,47-49,51-53H,2,7,15,18-24,26-27,29H2,1,3-6H3.
What are the key properties of 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 743.04 g/mol, XLogP of 5.93, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3'-[1-ethoxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-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 162985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).