(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

C41H47NO8 — CID 162837404

IUPAC(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
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCC2)ccc1O
InChIInChI=1S/C41H47NO8/c42-25-50-38-20-26(12-16-36(38)46)11-13-30(44)21-31(45)22-34-33-23-37(47)39(48)40(49-24-27-7-6-10-29(43)19-27)32(33)14-15-35(34)41(17-4-5-18-41)28-8-2-1-3-9-28/h1-3,6-10,12,16,19-20,23,31,34-35,43,45-48H,4-5,11,13-15,17-18,21-22,24-25,42H2/t31-,34-,35+/m0/s1
InChIKeyFWBBZORUFWQOCF-FFYHKYONSA-N
MW681.83 g/mol
LogP6.88
Rot. Bonds14

About (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

(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 (PubChem CID 162837404) has the molecular formula C41H47NO8 and a molecular weight of 681.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162837404
Molecular FormulaC41H47NO8
Molecular Weight681.83 g/mol
Exact Mass681.33
IUPAC Name(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
SMILESNCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCC2)ccc1O
InChIInChI=1S/C41H47NO8/c42-25-50-38-20-26(12-16-36(38)46)11-13-30(44)21-31(45)22-34-33-23-37(47)39(48)40(49-24-27-7-6-10-29(43)19-27)32(33)14-15-35(34)41(17-4-5-18-41)28-8-2-1-3-9-28/h1-3,6-10,12,16,19-20,23,31,34-35,43,45-48H,4-5,11,13-15,17-18,21-22,24-25,42H2/t31-,34-,35+/m0/s1
InChIKeyFWBBZORUFWQOCF-FFYHKYONSA-N
XLogP6.88
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 56.88
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)-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 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

(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one
CID 163019977
(5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one
CID 162840697
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
(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
1-[13-(2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-hydroxypentan-3-one
CID 162990715
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[3,12,13-trihydroxy-11-[(3-hydroxyphenyl)methoxy]-16-(1-phenylcyclopentyl)-6-(1H-pyrrol-3-ylmethyl)-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162825295
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
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[6-[(2,4-dihydroxyphenyl)methyl]-3,12,13-trihydroxy-16-[3-(2-hydroxyethyl)-1-phenylcyclopentyl]-11-[(3-hydroxyphenyl)methoxy]-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162831502
(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-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162865428
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCC2)ccc1O.
What is the InChIKey of (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?
The InChIKey is FWBBZORUFWQOCF-FFYHKYONSA-N. The full InChI is InChI=1S/C41H47NO8/c42-25-50-38-20-26(12-16-36(38)46)11-13-30(44)21-31(45)22-34-33-23-37(47)39(48)40(49-24-27-7-6-10-29(43)19-27)32(33)14-15-35(34)41(17-4-5-18-41)28-8-2-1-3-9-28/h1-3,6-10,12,16,19-20,23,31,34-35,43,45-48H,4-5,11,13-15,17-18,21-22,24-25,42H2/t31-,34-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.83 g/mol, XLogP of 6.88, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162837404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).