2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C50H75N3O8 — CID 163078204

IUPAC2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(COCO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(CCNC)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C50H75N3O8/c1-34(40-14-13-35(2)47(58)53-48(20-23-51-4,22-26-60-6)29-38-11-8-10-37(27-38)28-40)9-7-12-42(32-61-33-56)43-17-19-50(46(43)57)45-39(18-25-54)15-16-41(44(45)36(3)31-55)30-49(50,59)21-24-52-5/h7-13,15-16,27,31,39-41,43,45-47,51-54,56-59H,1,14,17-26,28-30,32-33H2,2-6H3
InChIKeyVAUOFUJEIWKBPI-UHFFFAOYSA-N
MW846.16 g/mol
LogP4.85
Rot. Bonds19

About 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 163078204) has the molecular formula C50H75N3O8 and a molecular weight of 846.16 g/mol. Its IUPAC name is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

Compound Name2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
PubChem CID163078204
Molecular FormulaC50H75N3O8
Molecular Weight846.16 g/mol
Exact Mass845.56
IUPAC Name2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(COCO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(CCNC)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C50H75N3O8/c1-34(40-14-13-35(2)47(58)53-48(20-23-51-4,22-26-60-6)29-38-11-8-10-37(27-38)28-40)9-7-12-42(32-61-33-56)43-17-19-50(46(43)57)45-39(18-25-54)15-16-41(44(45)36(3)31-55)30-49(50,59)21-24-52-5/h7-13,15-16,27,31,39-41,43,45-47,51-54,56-59H,1,14,17-26,28-30,32-33H2,2-6H3
InChIKeyVAUOFUJEIWKBPI-UHFFFAOYSA-N
XLogP4.85
TPSA172.77 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.16
LogP ≤ 54.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-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-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The IUPAC name of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 163078204) is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-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-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The canonical SMILES for 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(C=CC=C(COCO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)C(O)NC(CCNC)(CCOC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The InChIKey is VAUOFUJEIWKBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N3O8/c1-34(40-14-13-35(2)47(58)53-48(20-23-51-4,22-26-60-6)29-38-11-8-10-37(27-38)28-40)9-7-12-42(32-61-33-56)43-17-19-50(46(43)57)45-39(18-25-54)15-16-41(44(45)36(3)31-55)30-49(50,59)21-24-52-5/h7-13,15-16,27,31,39-41,43,45-47,51-54,56-59H,1,14,17-26,28-30,32-33H2,2-6H3.
What are the key properties of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 846.16 g/mol, XLogP of 4.85, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 163078204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).