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

C50H56N2O8 — CID 162825295

IUPAC3-[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
SMILESNCOc1cc(CCC(=O)C2CC(Cc3cc[nH]c3)C3CC4CC(C5(c6ccccc6)CCCC5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O
InChIInChI=1S/C50H56N2O8/c51-28-60-43-21-29(12-14-41(43)55)11-13-40(54)37-22-32(19-30-15-18-52-26-30)36-23-33-24-39(50(16-4-5-17-50)34-8-2-1-3-9-34)45(46(36)47(37)57)38-25-42(56)48(58)49(44(33)38)59-27-31-7-6-10-35(53)20-31/h1-3,6-10,12,14-15,18,20-21,25-26,32-33,36-37,39,45-47,52-53,55-58H,4-5,11,13,16-17,19,22-24,27-28,51H2
InChIKeyGNBPXTGBBXDOBI-UHFFFAOYSA-N
MW813.00 g/mol
LogP8.49
Rot. Bonds13

About 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

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 (PubChem CID 162825295) has the molecular formula C50H56N2O8 and a molecular weight of 813.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162825295
Molecular FormulaC50H56N2O8
Molecular Weight813.00 g/mol
Exact Mass812.40
IUPAC Name3-[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
SMILESNCOc1cc(CCC(=O)C2CC(Cc3cc[nH]c3)C3CC4CC(C5(c6ccccc6)CCCC5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O
InChIInChI=1S/C50H56N2O8/c51-28-60-43-21-29(12-14-41(43)55)11-13-40(54)37-22-32(19-30-15-18-52-26-30)36-23-33-24-39(50(16-4-5-17-50)34-8-2-1-3-9-34)45(46(36)47(37)57)38-25-42(56)48(58)49(44(33)38)59-27-31-7-6-10-35(53)20-31/h1-3,6-10,12,14-15,18,20-21,25-26,32-33,36-37,39,45-47,52-53,55-58H,4-5,11,13,16-17,19,22-24,27-28,51H2
InChIKeyGNBPXTGBBXDOBI-UHFFFAOYSA-N
XLogP8.49
TPSA178.49 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 58.49
H-Bond Donors ≤ 57
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

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
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-[(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
(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
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
(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,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-[[(10S)-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162983944
1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
CID 162862810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCOc1cc(CCC(=O)C2CC(Cc3cc[nH]c3)C3CC4CC(C5(c6ccccc6)CCCC5)C(c5cc(O)c(O)c(OCc6cccc(O)c6)c54)C3C2O)ccc1O.
What is the InChIKey of 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?
The InChIKey is GNBPXTGBBXDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O8/c51-28-60-43-21-29(12-14-41(43)55)11-13-40(54)37-22-32(19-30-15-18-52-26-30)36-23-33-24-39(50(16-4-5-17-50)34-8-2-1-3-9-34)45(46(36)47(37)57)38-25-42(56)48(58)49(44(33)38)59-27-31-7-6-10-35(53)20-31/h1-3,6-10,12,14-15,18,20-21,25-26,32-33,36-37,39,45-47,52-53,55-58H,4-5,11,13,16-17,19,22-24,27-28,51H2.
What are the key properties of 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?
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 has a molecular weight of 813.00 g/mol, XLogP of 8.49, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).