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

C54H61NO11 — CID 162831502

IUPAC3-[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
SMILESNCOc1cc(CCC(=O)C2CC(Cc3ccc(O)cc3O)C3CC4CC(C5(c6ccccc6)CCC(CCO)C5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O
InChIInChI=1S/C54H61NO11/c55-29-66-47-20-30(10-14-44(47)60)9-13-43(59)40-22-34(21-33-11-12-38(58)25-45(33)61)39-23-35-24-42(54(36-6-2-1-3-7-36)17-15-31(27-54)16-18-56)49(50(39)51(40)63)41-26-46(62)52(64)53(48(35)41)65-28-32-5-4-8-37(57)19-32/h1-8,10-12,14,19-20,25-26,31,34-35,39-40,42,49-51,56-58,60-64H,9,13,15-18,21-24,27-29,55H2
InChIKeyRAEWXDKVSKMHMT-UHFFFAOYSA-N
MW900.08 g/mol
LogP8.18
Rot. Bonds15

About 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

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 (PubChem CID 162831502) has the molecular formula C54H61NO11 and a molecular weight of 900.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162831502
Molecular FormulaC54H61NO11
Molecular Weight900.08 g/mol
Exact Mass899.42
IUPAC Name3-[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
SMILESNCOc1cc(CCC(=O)C2CC(Cc3ccc(O)cc3O)C3CC4CC(C5(c6ccccc6)CCC(CCO)C5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O
InChIInChI=1S/C54H61NO11/c55-29-66-47-20-30(10-14-44(47)60)9-13-43(59)40-22-34(21-33-11-12-38(58)25-45(33)61)39-23-35-24-42(54(36-6-2-1-3-7-36)17-15-31(27-54)16-18-56)49(50(39)51(40)63)41-26-46(62)52(64)53(48(35)41)65-28-32-5-4-8-37(57)19-32/h1-8,10-12,14,19-20,25-26,31,34-35,39-40,42,49-51,56-58,60-64H,9,13,15-18,21-24,27-29,55H2
InChIKeyRAEWXDKVSKMHMT-UHFFFAOYSA-N
XLogP8.18
TPSA223.39 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 58.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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Related Compounds

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
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,2R,3R,4S,6R,7S,9R,16R)-16-[(3bR,7aS)-1,3b,4,5,6,7-hexahydrophenanthro[9,10-b]pyrrol-7a-yl]-6-[(2,4-dihydroxyphenyl)methyl]-3,12,13-trihydroxy-11-[(3-hydroxyphenyl)methoxy]-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162806465
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,2R,3R,4R,6S,7R,9S,16S)-6-[(2,4-dihydroxyphenyl)methyl]-3,12,13-trihydroxy-11-[(3-hydroxyphenyl)methoxy]-16-[(3'S,7R,8S,11R)-3'-pentylspiro[3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,12,14-pentaene-8,1'-cyclopentane]-11-yl]-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162827680
(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
(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)-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
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
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
CID 162939553
(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
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;2-phenylethanol
CID 137372095
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCOc1cc(CCC(=O)C2CC(Cc3ccc(O)cc3O)C3CC4CC(C5(c6ccccc6)CCC(CCO)C5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O.
What is the InChIKey of 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?
The InChIKey is RAEWXDKVSKMHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61NO11/c55-29-66-47-20-30(10-14-44(47)60)9-13-43(59)40-22-34(21-33-11-12-38(58)25-45(33)61)39-23-35-24-42(54(36-6-2-1-3-7-36)17-15-31(27-54)16-18-56)49(50(39)51(40)63)41-26-46(62)52(64)53(48(35)41)65-28-32-5-4-8-37(57)19-32/h1-8,10-12,14,19-20,25-26,31,34-35,39-40,42,49-51,56-58,60-64H,9,13,15-18,21-24,27-29,55H2.
What are the key properties of 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?
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 has a molecular weight of 900.08 g/mol, XLogP of 8.18, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162831502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).