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

C65H74N2O10 — CID 162827680

IUPAC3-[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
SMILESCCCCC[C@H]1CC[C@]2(CC[C@]3([C@H]4C[C@@H]5C[C@@H]6[C@H](Cc7ccc(O)cc7O)C[C@@H](C(=O)CCc7ccc(O)c(OCN)c7)[C@H](O)[C@H]6[C@H]4c4cc(O)c(O)c(OCc6cccc(O)c6)c45)c4ccccc4-c4[nH]ccc4[C@H]23)C1
InChIInChI=1S/C65H74N2O10/c1-2-3-4-8-37-19-21-64(33-37)22-23-65(49-12-6-5-11-44(49)59-45(63(64)65)20-24-67-59)50-30-41-29-46-40(27-39-15-16-43(69)31-53(39)72)28-47(51(70)17-13-36-14-18-52(71)55(26-36)77-35-66)60(74)58(46)57(50)48-32-54(73)61(75)62(56(41)48)76-34-38-9-7-10-42(68)25-38/h5-7,9-12,14-16,18,20,24-26,31-32,37,40-41,46-47,50,57-58,60,63,67-69,71-75H,2-4,8,13,17,19,21-23,27-30,33-35,66H2,1H3/t37-,40+,41-,46+,47-,50-,57-,58+,60-,63+,64-,65+/m0/s1
InChIKeyRCUWNCSKVHMRBJ-WCCGELCYSA-N
MW1043.31 g/mol
LogP12.25
Rot. Bonds16

About 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

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 (PubChem CID 162827680) has the molecular formula C65H74N2O10 and a molecular weight of 1043.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162827680
Molecular FormulaC65H74N2O10
Molecular Weight1043.31 g/mol
Exact Mass1042.53
IUPAC Name3-[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
SMILESCCCCC[C@H]1CC[C@]2(CC[C@]3([C@H]4C[C@@H]5C[C@@H]6[C@H](Cc7ccc(O)cc7O)C[C@@H](C(=O)CCc7ccc(O)c(OCN)c7)[C@H](O)[C@H]6[C@H]4c4cc(O)c(O)c(OCc6cccc(O)c6)c45)c4ccccc4-c4[nH]ccc4[C@H]23)C1
InChIInChI=1S/C65H74N2O10/c1-2-3-4-8-37-19-21-64(33-37)22-23-65(49-12-6-5-11-44(49)59-45(63(64)65)20-24-67-59)50-30-41-29-46-40(27-39-15-16-43(69)31-53(39)72)28-47(51(70)17-13-36-14-18-52(71)55(26-36)77-35-66)60(74)58(46)57(50)48-32-54(73)61(75)62(56(41)48)76-34-38-9-7-10-42(68)25-38/h5-7,9-12,14-16,18,20,24-26,31-32,37,40-41,46-47,50,57-58,60,63,67-69,71-75H,2-4,8,13,17,19,21-23,27-30,33-35,66H2,1H3/t37-,40+,41-,46+,47-,50-,57-,58+,60-,63+,64-,65+/m0/s1
InChIKeyRCUWNCSKVHMRBJ-WCCGELCYSA-N
XLogP12.25
TPSA218.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001043.31
LogP ≤ 512.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(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 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

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-[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,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
CID 162939553
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794850
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),7(19),8,10,14(18),15-hexaen-2-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162894472
4-(4-butylphenyl)phenol;4-(2,3-difluoro-4-propoxyphenyl)phenol;4-[2-fluoro-4-(4-propylphenyl)phenyl]aniline;4-[2-fluoro-4-(4-propylphenyl)phenyl]phenol;2-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]ethanamine;[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methanamine;1-(4-methylcyclohexyl)-4-pentylbenzene;4-(4-pentylcyclohexyl)cyclohexan-1-ol;[4-(4-propylcyclohexyl)cyclohexyl]methanol;(4-propylcyclohexyl) 4-(5-hydroxypentyl)cyclohexane-1-carboxylate
CID 160567135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H]1CC[C@]2(CC[C@]3([C@H]4C[C@@H]5C[C@@H]6[C@H](Cc7ccc(O)cc7O)C[C@@H](C(=O)CCc7ccc(O)c(OCN)c7)[C@H](O)[C@H]6[C@H]4c4cc(O)c(O)c(OCc6cccc(O)c6)c45)c4ccccc4-c4[nH]ccc4[C@H]23)C1.
What is the InChIKey of 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?
The InChIKey is RCUWNCSKVHMRBJ-WCCGELCYSA-N. The full InChI is InChI=1S/C65H74N2O10/c1-2-3-4-8-37-19-21-64(33-37)22-23-65(49-12-6-5-11-44(49)59-45(63(64)65)20-24-67-59)50-30-41-29-46-40(27-39-15-16-43(69)31-53(39)72)28-47(51(70)17-13-36-14-18-52(71)55(26-36)77-35-66)60(74)58(46)57(50)48-32-54(73)61(75)62(56(41)48)76-34-38-9-7-10-42(68)25-38/h5-7,9-12,14-16,18,20,24-26,31-32,37,40-41,46-47,50,57-58,60,63,67-69,71-75H,2-4,8,13,17,19,21-23,27-30,33-35,66H2,1H3/t37-,40+,41-,46+,47-,50-,57-,58+,60-,63+,64-,65+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1043.31 g/mol, XLogP of 12.25, 16 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-[(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 is sourced from PubChem (CID 162827680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).