(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

C37H48N2O7 — CID 162983944

IUPAC(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
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3CCNCC34CCCC4)c2)ccc1O
InChIInChI=1S/C37H48N2O7/c38-24-45-33-18-26(10-13-31(33)42)9-12-29(40)22-30(41)19-27(11-8-25-6-2-1-3-7-25)28-20-32(43)36(44)34(21-28)46-35-14-17-39-23-37(35)15-4-5-16-37/h1-3,6-7,10,13,18,20-21,27,30,35,39,41-44H,4-5,8-9,11-12,14-17,19,22-24,38H2/t27-,30+,35-/m0/s1
InChIKeyOHBRWRLFPZUTLS-OYEMMXNXSA-N
MW632.80 g/mol
LogP5.46
Rot. Bonds15

About (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

(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 (PubChem CID 162983944) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162983944
Molecular FormulaC37H48N2O7
Molecular Weight632.80 g/mol
Exact Mass632.35
IUPAC Name(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
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3CCNCC34CCCC4)c2)ccc1O
InChIInChI=1S/C37H48N2O7/c38-24-45-33-18-26(10-13-31(33)42)9-12-29(40)22-30(41)19-27(11-8-25-6-2-1-3-7-25)28-20-32(43)36(44)34(21-28)46-35-14-17-39-23-37(35)15-4-5-16-37/h1-3,6-7,10,13,18,20-21,27,30,35,39,41-44H,4-5,8-9,11-12,14-17,19,22-24,38H2/t27-,30+,35-/m0/s1
InChIKeyOHBRWRLFPZUTLS-OYEMMXNXSA-N
XLogP5.46
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.46
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'}

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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
(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
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@H]3CCNCC34CCCC4)c2)ccc1O.
What is the InChIKey of (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?
The InChIKey is OHBRWRLFPZUTLS-OYEMMXNXSA-N. The full InChI is InChI=1S/C37H48N2O7/c38-24-45-33-18-26(10-13-31(33)42)9-12-29(40)22-30(41)19-27(11-8-25-6-2-1-3-7-25)28-20-32(43)36(44)34(21-28)46-35-14-17-39-23-37(35)15-4-5-16-37/h1-3,6-7,10,13,18,20-21,27,30,35,39,41-44H,4-5,8-9,11-12,14-17,19,22-24,38H2/t27-,30+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.80 g/mol, XLogP of 5.46, 15 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-[[(10S)-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one is sourced from PubChem (CID 162983944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).