(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one

C44H54N2O7 — CID 162865428

IUPAC(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3C[C@@H](Cc4ccccc4)NCC34CCCC4)c2)ccc1O
InChIInChI=1S/C44H54N2O7/c45-29-52-40-22-32(15-18-38(40)49)14-17-36(47)27-37(48)23-33(16-13-30-9-3-1-4-10-30)34-24-39(50)43(51)41(25-34)53-42-26-35(21-31-11-5-2-6-12-31)46-28-44(42)19-7-8-20-44/h1-6,9-12,15,18,22,24-25,33,35,37,42,46,48-51H,7-8,13-14,16-17,19-21,23,26-29,45H2/t33-,35+,37+,42-/m0/s1
InChIKeyFJQSIJYGCWXOBN-CVQXIYMESA-N
MW722.92 g/mol
LogP7.07
Rot. Bonds17

About (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one

(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one (PubChem CID 162865428) has the molecular formula C44H54N2O7 and a molecular weight of 722.92 g/mol. Its IUPAC name is (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
PubChem CID162865428
Molecular FormulaC44H54N2O7
Molecular Weight722.92 g/mol
Exact Mass722.39
IUPAC Name(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3C[C@@H](Cc4ccccc4)NCC34CCCC4)c2)ccc1O
InChIInChI=1S/C44H54N2O7/c45-29-52-40-22-32(15-18-38(40)49)14-17-36(47)27-37(48)23-33(16-13-30-9-3-1-4-10-30)34-24-39(50)43(51)41(25-34)53-42-26-35(21-31-11-5-2-6-12-31)46-28-44(42)19-7-8-20-44/h1-6,9-12,15,18,22,24-25,33,35,37,42,46,48-51H,7-8,13-14,16-17,19-21,23,26-29,45H2/t33-,35+,37+,42-/m0/s1
InChIKeyFJQSIJYGCWXOBN-CVQXIYMESA-N
XLogP7.07
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(10S)-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162983944
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162825875
1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
CID 162862810
(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
CID 162939553
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-6-[(1R,2R)-6,7-dihydroxy-5-[(3-hydroxyphenyl)methoxy]-2-(1-phenylcyclopentyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxyhexan-3-one
CID 162837404
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
CID 162832531
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one
CID 162839048

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?
The IUPAC name of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one (CID 162865428) is (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one.
What is the SMILES notation for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?
The canonical SMILES for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one is NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3C[C@@H](Cc4ccccc4)NCC34CCCC4)c2)ccc1O.
What is the InChIKey of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?
The InChIKey is FJQSIJYGCWXOBN-CVQXIYMESA-N. The full InChI is InChI=1S/C44H54N2O7/c45-29-52-40-22-32(15-18-38(40)49)14-17-36(47)27-37(48)23-33(16-13-30-9-3-1-4-10-30)34-24-39(50)43(51)41(25-34)53-42-26-35(21-31-11-5-2-6-12-31)46-28-44(42)19-7-8-20-44/h1-6,9-12,15,18,22,24-25,33,35,37,42,46,48-51H,7-8,13-14,16-17,19-21,23,26-29,45H2/t33-,35+,37+,42-/m0/s1.
What are the key properties of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one has a molecular weight of 722.92 g/mol, XLogP of 7.07, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one is sourced from PubChem (CID 162865428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).