2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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

C47H68N2O7 — CID 162824071

IUPAC2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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(CO)[C@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C47H68N2O7/c1-31(37-14-13-32(2)44(54)49-45(4,21-24-56-6)27-35-11-8-10-34(25-35)26-37)9-7-12-39(30-52)40-17-19-47(43(40)53)42-36(18-23-50)15-16-38(41(42)33(3)29-51)28-46(47,55)20-22-48-5/h7-13,15-16,25,29,36-38,40,42-44,48-50,52-55H,1,14,17-24,26-28,30H2,2-6H3/t36-,37-,38-,40+,42+,43+,44+,45-,46+,47+/m0/s1
InChIKeyRDKHWRZFYDQRQQ-NHNWDRQCSA-N
MW773.07 g/mol
LogP5.29
Rot. Bonds14

About 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 162824071) has the molecular formula C47H68N2O7 and a molecular weight of 773.07 g/mol. Its IUPAC name is 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 CID162824071
Molecular FormulaC47H68N2O7
Molecular Weight773.07 g/mol
Exact Mass772.50
IUPAC Name2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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(CO)[C@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C47H68N2O7/c1-31(37-14-13-32(2)44(54)49-45(4,21-24-56-6)27-35-11-8-10-34(25-35)26-37)9-7-12-39(30-52)40-17-19-47(43(40)53)42-36(18-23-50)15-16-38(41(42)33(3)29-51)28-46(47,55)20-22-48-5/h7-13,15-16,25,29,36-38,40,42-44,48-50,52-55H,1,14,17-24,26-28,30H2,2-6H3/t36-,37-,38-,40+,42+,43+,44+,45-,46+,47+/m0/s1
InChIKeyRDKHWRZFYDQRQQ-NHNWDRQCSA-N
XLogP5.29
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.07
LogP ≤ 55.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 162824071) is 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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(CO)[C@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 RDKHWRZFYDQRQQ-NHNWDRQCSA-N. The full InChI is InChI=1S/C47H68N2O7/c1-31(37-14-13-32(2)44(54)49-45(4,21-24-56-6)27-35-11-8-10-34(25-35)26-37)9-7-12-39(30-52)40-17-19-47(43(40)53)42-36(18-23-50)15-16-38(41(42)33(3)29-51)28-46(47,55)20-22-48-5/h7-13,15-16,25,29,36-38,40,42-44,48-50,52-55H,1,14,17-24,26-28,30H2,2-6H3/t36-,37-,38-,40+,42+,43+,44+,45-,46+,47+/m0/s1.
What are the key properties of 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 773.07 g/mol, XLogP of 5.29, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2'R,3'R,4R,5R,6R,7S)-2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[(3R,5R,9S)-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 162824071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).