[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate

C45H46N4O9 — CID 162790933

IUPAC[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@](CO)(c2cccc(O)c2)C#CC[C@@H](Cc2ccc(NCC)nc2)[C@]1(C)O3
InChIInChI=1S/C45H46N4O9/c1-5-25(3)43(55)57-34-21-32-40(54)37-33(53)20-31(23-50)56-42(37)38-39(27-14-16-48-35(46)18-27)45(24-51,29-9-7-11-30(52)19-29)15-8-10-28(44(34,4)58-41(32)38)17-26-12-13-36(47-6-2)49-22-26/h5,7,9,11-14,16,18-20,22,28,34,39,50-52,54H,6,10,17,21,23-24H2,1-4H3,(H2,46,48)(H,47,49)/b25-5-/t28-,34+,39+,44-,45+/m0/s1
InChIKeyJDSQAHPPVZNGTP-LVVCVSPKSA-N
MW786.88 g/mol
LogP5.40
Rot. Bonds10

About [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate

[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162790933) has the molecular formula C45H46N4O9 and a molecular weight of 786.88 g/mol. Its IUPAC name is [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID162790933
Molecular FormulaC45H46N4O9
Molecular Weight786.88 g/mol
Exact Mass786.33
IUPAC Name[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@](CO)(c2cccc(O)c2)C#CC[C@@H](Cc2ccc(NCC)nc2)[C@]1(C)O3
InChIInChI=1S/C45H46N4O9/c1-5-25(3)43(55)57-34-21-32-40(54)37-33(53)20-31(23-50)56-42(37)38-39(27-14-16-48-35(46)18-27)45(24-51,29-9-7-11-30(52)19-29)15-8-10-28(44(34,4)58-41(32)38)17-26-12-13-36(47-6-2)49-22-26/h5,7,9,11-14,16,18-20,22,28,34,39,50-52,54H,6,10,17,21,23-24H2,1-4H3,(H2,46,48)(H,47,49)/b25-5-/t28-,34+,39+,44-,45+/m0/s1
InChIKeyJDSQAHPPVZNGTP-LVVCVSPKSA-N
XLogP5.40
TPSA210.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[8-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]octylcarbamoyl]benzoic acid
CID 44274583
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]butylcarbamoyl]benzoic acid
CID 44274584
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[6-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]hexylcarbamoyl]benzoic acid
CID 44457689
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethylcarbamoyl]benzoic acid
CID 44457703
US11028064, Example 16
CID 162370163
[2,3-Diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate
CID 19837168
(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304623
(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750162
(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750294
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466638
(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466650

Frequently Asked Questions

What is the IUPAC name of [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate (CID 162790933) is [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@](CO)(c2cccc(O)c2)C#CC[C@@H](Cc2ccc(NCC)nc2)[C@]1(C)O3.
What is the InChIKey of [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JDSQAHPPVZNGTP-LVVCVSPKSA-N. The full InChI is InChI=1S/C45H46N4O9/c1-5-25(3)43(55)57-34-21-32-40(54)37-33(53)20-31(23-50)56-42(37)38-39(27-14-16-48-35(46)18-27)45(24-51,29-9-7-11-30(52)19-29)15-8-10-28(44(34,4)58-41(32)38)17-26-12-13-36(47-6-2)49-22-26/h5,7,9,11-14,16,18-20,22,28,34,39,50-52,54H,6,10,17,21,23-24H2,1-4H3,(H2,46,48)(H,47,49)/b25-5-/t28-,34+,39+,44-,45+/m0/s1.
What are the key properties of [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate?
[(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 786.88 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,12S,13S,17S,18S)-18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162790933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).