(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C43H50N4O5 — CID 162834726

IUPAC(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn2cc34)c1
InChIInChI=1S/C43H50N4O5/c1-2-3-5-11-34(48)25-35(49)17-14-30-15-19-40(51)41(22-30)52-42-13-8-12-39(50)36-18-16-31(43(44)45-21-20-29-9-6-4-7-10-29)23-32(36)24-33-26-46-38-28-47(42)27-37(33)38/h4,6-7,9-10,15-16,18-19,22-23,26-28,34,39,42-43,45-46,48,50-51H,2-3,5,11,13-14,17,20-21,24-25,44H2,1H3/t34-,39+,42-,43-/m1/s1
InChIKeyFZEFRPJSYYADSF-PJNXYDRISA-N
MW702.90 g/mol
LogP6.91
Rot. Bonds16

About (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 162834726) has the molecular formula C43H50N4O5 and a molecular weight of 702.90 g/mol. Its IUPAC name is (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID162834726
Molecular FormulaC43H50N4O5
Molecular Weight702.90 g/mol
Exact Mass702.38
IUPAC Name(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn2cc34)c1
InChIInChI=1S/C43H50N4O5/c1-2-3-5-11-34(48)25-35(49)17-14-30-15-19-40(51)41(22-30)52-42-13-8-12-39(50)36-18-16-31(43(44)45-21-20-29-9-6-4-7-10-29)23-32(36)24-33-26-46-38-28-47(42)27-37(33)38/h4,6-7,9-10,15-16,18-19,22-23,26-28,34,39,42-43,45-46,48,50-51H,2-3,5,11,13-14,17,20-21,24-25,44H2,1H3/t34-,39+,42-,43-/m1/s1
InChIKeyFZEFRPJSYYADSF-PJNXYDRISA-N
XLogP6.91
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
CID 162838076
1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162828698
1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 162835245
(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
CID 162888085
1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163143484
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
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
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
CID 163152096
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-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163152589

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 162834726) is (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn2cc34)c1.
What is the InChIKey of (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is FZEFRPJSYYADSF-PJNXYDRISA-N. The full InChI is InChI=1S/C43H50N4O5/c1-2-3-5-11-34(48)25-35(49)17-14-30-15-19-40(51)41(22-30)52-42-13-8-12-39(50)36-18-16-31(43(44)45-21-20-29-9-6-4-7-10-29)23-32(36)24-33-26-46-38-28-47(42)27-37(33)38/h4,6-7,9-10,15-16,18-19,22-23,26-28,34,39,42-43,45-46,48,50-51H,2-3,5,11,13-14,17,20-21,24-25,44H2,1H3/t34-,39+,42-,43-/m1/s1.
What are the key properties of (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 702.90 g/mol, XLogP of 6.91, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 162834726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).