2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C47H72N2O7 — CID 162828392

IUPAC2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(COCCO)[C@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@](C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C47H72N2O7/c1-34-15-16-39(29-37-11-8-12-38(28-37)30-45(4,49-31-34)22-26-55-6)35(2)10-7-13-40(33-56-27-25-51)42-18-20-47(44(42)53)43(14-9-24-50)41(36(3)32-52)17-19-46(47,54)21-23-48-5/h7-8,10-13,15,28,32,39,42-44,48-51,53-54H,2,9,14,16-27,29-31,33H2,1,3-6H3/t39-,42-,43+,44-,45+,46+,47-/m1/s1
InChIKeyBOCIZHFEPIOJPU-JCJMNSDGSA-N
MW777.10 g/mol
LogP5.97
Rot. Bonds18

About 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 162828392) has the molecular formula C47H72N2O7 and a molecular weight of 777.10 g/mol. Its IUPAC name is 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID162828392
Molecular FormulaC47H72N2O7
Molecular Weight777.10 g/mol
Exact Mass776.53
IUPAC Name2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(COCCO)[C@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@](C)(CCOC)Cc2cccc(c2)C1
InChIInChI=1S/C47H72N2O7/c1-34-15-16-39(29-37-11-8-12-38(28-37)30-45(4,49-31-34)22-26-55-6)35(2)10-7-13-40(33-56-27-25-51)42-18-20-47(44(42)53)43(14-9-24-50)41(36(3)32-52)17-19-46(47,54)21-23-48-5/h7-8,10-13,15,28,32,39,42-44,48-51,53-54H,2,9,14,16-27,29-31,33H2,1,3-6H3/t39-,42-,43+,44-,45+,46+,47-/m1/s1
InChIKeyBOCIZHFEPIOJPU-JCJMNSDGSA-N
XLogP5.97
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 162828392) is 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is C=C(C=CC=C(COCCO)[C@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@](C)(CCOC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The InChIKey is BOCIZHFEPIOJPU-JCJMNSDGSA-N. The full InChI is InChI=1S/C47H72N2O7/c1-34-15-16-39(29-37-11-8-12-38(28-37)30-45(4,49-31-34)22-26-55-6)35(2)10-7-13-40(33-56-27-25-51)42-18-20-47(44(42)53)43(14-9-24-50)41(36(3)32-52)17-19-46(47,54)21-23-48-5/h7-8,10-13,15,28,32,39,42-44,48-51,53-54H,2,9,14,16-27,29-31,33H2,1,3-6H3/t39-,42-,43+,44-,45+,46+,47-/m1/s1.
What are the key properties of 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal has a molecular weight of 777.10 g/mol, XLogP of 5.97, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-(2-hydroxyethoxy)-6-[(3R,9R)-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]-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162828392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).