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

C46H51NO8 — CID 162990715

IUPAC1-[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
SMILESNCOc1cc(CCC(=O)CC(O)C2C=CC3CC(C45CCCCC4CCc4ccccc45)C2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C46H51NO8/c47-26-55-41-21-27(12-18-38(41)50)11-16-33(49)23-39(51)34-17-14-30-22-37(46-19-4-3-8-31(46)15-13-29-7-1-2-10-36(29)46)43(34)35-24-40(52)44(53)45(42(30)35)54-25-28-6-5-9-32(48)20-28/h1-2,5-7,9-10,12,14,17-18,20-21,24,30-31,34,37,39,43,48,50-53H,3-4,8,11,13,15-16,19,22-23,25-26,47H2
InChIKeySJIYXZQUAFUKRX-UHFFFAOYSA-N
MW745.91 g/mol
LogP7.78
Rot. Bonds12

About 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

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 (PubChem CID 162990715) has the molecular formula C46H51NO8 and a molecular weight of 745.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162990715
Molecular FormulaC46H51NO8
Molecular Weight745.91 g/mol
Exact Mass745.36
IUPAC Name1-[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
SMILESNCOc1cc(CCC(=O)CC(O)C2C=CC3CC(C45CCCCC4CCc4ccccc45)C2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C46H51NO8/c47-26-55-41-21-27(12-18-38(41)50)11-16-33(49)23-39(51)34-17-14-30-22-37(46-19-4-3-8-31(46)15-13-29-7-1-2-10-36(29)46)43(34)35-24-40(52)44(53)45(42(30)35)54-25-28-6-5-9-32(48)20-28/h1-2,5-7,9-10,12,14,17-18,20-21,24,30-31,34,37,39,43,48,50-53H,3-4,8,11,13,15-16,19,22-23,25-26,47H2
InChIKeySJIYXZQUAFUKRX-UHFFFAOYSA-N
XLogP7.78
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 57.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
(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
(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
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
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
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
(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
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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCOc1cc(CCC(=O)CC(O)C2C=CC3CC(C45CCCCC4CCc4ccccc45)C2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O.
What is the InChIKey of 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?
The InChIKey is SJIYXZQUAFUKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51NO8/c47-26-55-41-21-27(12-18-38(41)50)11-16-33(49)23-39(51)34-17-14-30-22-37(46-19-4-3-8-31(46)15-13-29-7-1-2-10-36(29)46)43(34)35-24-40(52)44(53)45(42(30)35)54-25-28-6-5-9-32(48)20-28/h1-2,5-7,9-10,12,14,17-18,20-21,24,30-31,34,37,39,43,48,50-53H,3-4,8,11,13,15-16,19,22-23,25-26,47H2.
What are the key properties of 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?
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 has a molecular weight of 745.91 g/mol, XLogP of 7.78, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162990715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).