(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C40H46N4O4 — CID 163119841

IUPAC(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C([C@@]45CCC[C@@H]4C4=C6C(=CC4)N[C@H](N)c4cccc5c46)=CN=C3C2)c1
InChIInChI=1S/C40H46N4O4/c1-2-3-4-7-25(45)19-26(46)13-11-24-12-16-35(47)36(18-24)48-23-44-21-29-32(20-42-34(29)22-44)40-17-6-10-30(40)27-14-15-33-38(27)37-28(39(41)43-33)8-5-9-31(37)40/h5,8-9,12,15-16,18,20-21,25,30,39,43,45,47H,2-4,6-7,10-11,13-14,17,19,22-23,41H2,1H3/t25-,30-,39+,40+/m1/s1
InChIKeyBCVFKOFEAQXCMB-LRJDANDUSA-N
MW646.83 g/mol
LogP6.45
Rot. Bonds13

About (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163119841) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163119841
Molecular FormulaC40H46N4O4
Molecular Weight646.83 g/mol
Exact Mass646.35
IUPAC Name(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C([C@@]45CCC[C@@H]4C4=C6C(=CC4)N[C@H](N)c4cccc5c46)=CN=C3C2)c1
InChIInChI=1S/C40H46N4O4/c1-2-3-4-7-25(45)19-26(46)13-11-24-12-16-35(47)36(18-24)48-23-44-21-29-32(20-42-34(29)22-44)40-17-6-10-30(40)27-14-15-33-38(27)37-28(39(41)43-33)8-5-9-31(37)40/h5,8-9,12,15-16,18,20-21,25,30,39,43,45,47H,2-4,6-7,10-11,13-14,17,19,22-23,41H2,1H3/t25-,30-,39+,40+/m1/s1
InChIKeyBCVFKOFEAQXCMB-LRJDANDUSA-N
XLogP6.45
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

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
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),11(19),14(18),15-tetraen-2-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162840822
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),11,14(18),15-tetraen-2-yl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163170160
(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163138410
9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
CID 163128363
5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
CID 163135678
1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162827024
1-[3-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163143374
(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163151495
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163133148
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349
(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
CID 163182042

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163119841) is (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C([C@@]45CCC[C@@H]4C4=C6C(=CC4)N[C@H](N)c4cccc5c46)=CN=C3C2)c1.
What is the InChIKey of (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is BCVFKOFEAQXCMB-LRJDANDUSA-N. The full InChI is InChI=1S/C40H46N4O4/c1-2-3-4-7-25(45)19-26(46)13-11-24-12-16-35(47)36(18-24)48-23-44-21-29-32(20-42-34(29)22-44)40-17-6-10-30(40)27-14-15-33-38(27)37-28(39(41)43-33)8-5-9-31(37)40/h5,8-9,12,15-16,18,20-21,25,30,39,43,45,47H,2-4,6-7,10-11,13-14,17,19,22-23,41H2,1H3/t25-,30-,39+,40+/m1/s1.
What are the key properties of (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 646.83 g/mol, XLogP of 6.45, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163119841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).