2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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

C45H68N2O6 — CID 162825461

IUPAC2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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(CO)[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/C45H68N2O6/c1-32-15-16-37(27-35-11-8-12-36(26-35)28-43(4,47-29-32)22-25-53-6)33(2)10-7-13-38(31-50)40-18-20-45(42(40)51)41(14-9-24-48)39(34(3)30-49)17-19-44(45,52)21-23-46-5/h7-8,10-13,15,26,30,37,40-42,46-48,50-52H,2,9,14,16-25,27-29,31H2,1,3-6H3/t37-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKeyXPVJWCGATZLZPL-RTDXOIFGSA-N
MW733.05 g/mol
LogP5.95
Rot. Bonds15

About 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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-hydroxy-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 162825461) has the molecular formula C45H68N2O6 and a molecular weight of 733.05 g/mol. Its IUPAC name is 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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-hydroxy-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 CID162825461
Molecular FormulaC45H68N2O6
Molecular Weight733.05 g/mol
Exact Mass732.51
IUPAC Name2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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(CO)[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/C45H68N2O6/c1-32-15-16-37(27-35-11-8-12-36(26-35)28-43(4,47-29-32)22-25-53-6)33(2)10-7-13-38(31-50)40-18-20-45(42(40)51)41(14-9-24-48)39(34(3)30-49)17-19-44(45,52)21-23-46-5/h7-8,10-13,15,26,30,37,40-42,46-48,50-52H,2,9,14,16-25,27-29,31H2,1,3-6H3/t37-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKeyXPVJWCGATZLZPL-RTDXOIFGSA-N
XLogP5.95
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 55.95
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'}

Analyze 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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-hydroxy-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-hydroxy-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 162825461) is 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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-hydroxy-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-hydroxy-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(CO)[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-hydroxy-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 XPVJWCGATZLZPL-RTDXOIFGSA-N. The full InChI is InChI=1S/C45H68N2O6/c1-32-15-16-37(27-35-11-8-12-36(26-35)28-43(4,47-29-32)22-25-53-6)33(2)10-7-13-38(31-50)40-18-20-45(42(40)51)41(14-9-24-48)39(34(3)30-49)17-19-44(45,52)21-23-46-5/h7-8,10-13,15,26,30,37,40-42,46-48,50-52H,2,9,14,16-25,27-29,31H2,1,3-6H3/t37-,40-,41+,42-,43+,44+,45-/m1/s1.
What are the key properties of 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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-hydroxy-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 733.05 g/mol, XLogP of 5.95, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5R,6S,10S)-4,10-dihydroxy-3-[1-hydroxy-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 162825461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).