2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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

C48H70N2O8 — CID 162828593

IUPAC2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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(C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C48H70N2O8/c1-32(38-14-13-33(2)45(55)50-46(4,21-24-57-6)27-36-11-8-10-35(25-36)26-38)9-7-12-40(30-58-31-53)41-17-19-48(44(41)54)43-37(18-23-51)15-16-39(42(43)34(3)29-52)28-47(48,56)20-22-49-5/h7-13,15-16,25,29,37-39,41,43-45,49-51,53-56H,1,14,17-24,26-28,30-31H2,2-6H3
InChIKeyYDBLSULQZKAMOV-UHFFFAOYSA-N
MW803.09 g/mol
LogP5.26
Rot. Bonds16

About 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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)-3,6-dimethyl-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 162828593) has the molecular formula C48H70N2O8 and a molecular weight of 803.09 g/mol. Its IUPAC name is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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)-3,6-dimethyl-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 CID162828593
Molecular FormulaC48H70N2O8
Molecular Weight803.09 g/mol
Exact Mass802.51
IUPAC Name2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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(C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C48H70N2O8/c1-32(38-14-13-33(2)45(55)50-46(4,21-24-57-6)27-36-11-8-10-35(25-36)26-38)9-7-12-40(30-58-31-53)41-17-19-48(44(41)54)43-37(18-23-51)15-16-39(42(43)34(3)29-52)28-47(48,56)20-22-49-5/h7-13,15-16,25,29,37-39,41,43-45,49-51,53-56H,1,14,17-24,26-28,30-31H2,2-6H3
InChIKeyYDBLSULQZKAMOV-UHFFFAOYSA-N
XLogP5.26
TPSA160.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 55.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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)-3,6-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3,6-dimethyl-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)-3,6-dimethyl-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 162828593) is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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)-3,6-dimethyl-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)-3,6-dimethyl-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(C)(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)-3,6-dimethyl-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 YDBLSULQZKAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N2O8/c1-32(38-14-13-33(2)45(55)50-46(4,21-24-57-6)27-36-11-8-10-35(25-36)26-38)9-7-12-40(30-58-31-53)41-17-19-48(44(41)54)43-37(18-23-51)15-16-39(42(43)34(3)29-52)28-47(48,56)20-22-49-5/h7-13,15-16,25,29,37-39,41,43-45,49-51,53-56H,1,14,17-24,26-28,30-31H2,2-6H3.
What are the key properties of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-(hydroxymethoxy)-6-[5-hydroxy-3-(2-methoxyethyl)-3,6-dimethyl-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)-3,6-dimethyl-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 803.09 g/mol, XLogP of 5.26, 16 rotatable bonds, 7 hydrogen bond donors, and 10 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)-3,6-dimethyl-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 162828593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).