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

C57H60N2O10 — CID 162806465

IUPAC3-[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
SMILESNCOc1cc(CCC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3O)[C@@H]3C[C@@H]4C[C@@H]([C@@]56CCCC[C@H]5c5cc[nH]c5-c5ccccc56)[C@@H](c5cc(O)c(O)c(OCc6cccc(O)c6)c54)[C@@H]3[C@H]2O)ccc1O
InChIInChI=1S/C57H60N2O10/c58-29-69-49-21-30(12-16-46(49)63)11-15-45(62)40-23-33(22-32-13-14-36(61)26-47(32)64)39-24-34-25-44(57-18-4-3-10-43(57)38-17-19-59-53(38)37-8-1-2-9-42(37)57)51(52(39)54(40)66)41-27-48(65)55(67)56(50(34)41)68-28-31-6-5-7-35(60)20-31/h1-2,5-9,12-14,16-17,19-21,26-27,33-34,39-40,43-44,51-52,54,59-61,63-67H,3-4,10-11,15,18,22-25,28-29,58H2/t33-,34+,39-,40+,43-,44+,51+,52+,54-,57+/m0/s1
InChIKeyOMQZUKFNNAUTMG-UFDPLAHBSA-N
MW933.11 g/mol
LogP9.66
Rot. Bonds12

About 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

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 (PubChem CID 162806465) has the molecular formula C57H60N2O10 and a molecular weight of 933.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162806465
Molecular FormulaC57H60N2O10
Molecular Weight933.11 g/mol
Exact Mass932.42
IUPAC Name3-[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
SMILESNCOc1cc(CCC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3O)[C@@H]3C[C@@H]4C[C@@H]([C@@]56CCCC[C@H]5c5cc[nH]c5-c5ccccc56)[C@@H](c5cc(O)c(O)c(OCc6cccc(O)c6)c54)[C@@H]3[C@H]2O)ccc1O
InChIInChI=1S/C57H60N2O10/c58-29-69-49-21-30(12-16-46(49)63)11-15-45(62)40-23-33(22-32-13-14-36(61)26-47(32)64)39-24-34-25-44(57-18-4-3-10-43(57)38-17-19-59-53(38)37-8-1-2-9-42(37)57)51(52(39)54(40)66)41-27-48(65)55(67)56(50(34)41)68-28-31-6-5-7-35(60)20-31/h1-2,5-9,12-14,16-17,19-21,26-27,33-34,39-40,43-44,51-52,54,59-61,63-67H,3-4,10-11,15,18,22-25,28-29,58H2/t33-,34+,39-,40+,43-,44+,51+,52+,54-,57+/m0/s1
InChIKeyOMQZUKFNNAUTMG-UFDPLAHBSA-N
XLogP9.66
TPSA218.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.11
LogP ≤ 59.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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-[(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 with MolForge

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Related Compounds

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
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-[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
(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
(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
(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-[[(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCOc1cc(CCC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3O)[C@@H]3C[C@@H]4C[C@@H]([C@@]56CCCC[C@H]5c5cc[nH]c5-c5ccccc56)[C@@H](c5cc(O)c(O)c(OCc6cccc(O)c6)c54)[C@@H]3[C@H]2O)ccc1O.
What is the InChIKey of 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?
The InChIKey is OMQZUKFNNAUTMG-UFDPLAHBSA-N. The full InChI is InChI=1S/C57H60N2O10/c58-29-69-49-21-30(12-16-46(49)63)11-15-45(62)40-23-33(22-32-13-14-36(61)26-47(32)64)39-24-34-25-44(57-18-4-3-10-43(57)38-17-19-59-53(38)37-8-1-2-9-42(37)57)51(52(39)54(40)66)41-27-48(65)55(67)56(50(34)41)68-28-31-6-5-7-35(60)20-31/h1-2,5-9,12-14,16-17,19-21,26-27,33-34,39-40,43-44,51-52,54,59-61,63-67H,3-4,10-11,15,18,22-25,28-29,58H2/t33-,34+,39-,40+,43-,44+,51+,52+,54-,57+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 933.11 g/mol, XLogP of 9.66, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162806465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).