[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate

C43H48N4O8 — CID 163167746

IUPAC[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](Cc2cccc(O)c2)C2=CCNC(N)=C2C[C@H]2CCC4=CC(N)NC=C4C[C@H]2[C@]1(C)O3
InChIInChI=1S/C43H48N4O8/c1-4-21(2)42(52)54-34-18-31-38(51)37-33(50)17-27(20-48)53-40(37)36-29(13-22-6-5-7-26(49)12-22)28-10-11-46-41(45)30(28)14-24-9-8-23-16-35(44)47-19-25(23)15-32(24)43(34,3)55-39(31)36/h4-7,10,12,16-17,19,24,29,32,34-35,46-49,51H,8-9,11,13-15,18,20,44-45H2,1-3H3/b21-4-/t24-,29+,32-,34-,35?,43+/m1/s1
InChIKeyUCVBJCKDQSDXTB-RXLVMCJJSA-N
MW748.88 g/mol
LogP4.81
Rot. Bonds5

About [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163167746) has the molecular formula C43H48N4O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate
PubChem CID163167746
Molecular FormulaC43H48N4O8
Molecular Weight748.88 g/mol
Exact Mass748.35
IUPAC Name[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](Cc2cccc(O)c2)C2=CCNC(N)=C2C[C@H]2CCC4=CC(N)NC=C4C[C@H]2[C@]1(C)O3
InChIInChI=1S/C43H48N4O8/c1-4-21(2)42(52)54-34-18-31-38(51)37-33(50)17-27(20-48)53-40(37)36-29(13-22-6-5-7-26(49)12-22)28-10-11-46-41(45)30(28)14-24-9-8-23-16-35(44)47-19-25(23)15-32(24)43(34,3)55-39(31)36/h4-7,10,12,16-17,19,24,29,32,34-35,46-49,51H,8-9,11,13-15,18,20,44-45H2,1-3H3/b21-4-/t24-,29+,32-,34-,35?,43+/m1/s1
InChIKeyUCVBJCKDQSDXTB-RXLVMCJJSA-N
XLogP4.81
TPSA202.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 54.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate
CID 163126211
[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate
CID 163149554
[(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
CID 163147889
[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162806909
[18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(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] 2-methylbut-2-enoate
CID 163150791
[(1R,13S,14S,24R,25S,34S,41R)-39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate
CID 163150339
[(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate
CID 163135618
[(1S,13S,14S,24R,25R,34R,41R)-39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaene-26,1'-cyclopentane]-41-yl] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate
CID 163157442
[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate
CID 163129588
[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate
CID 163135727
[17-amino-13-[(6-amino-3-pyridinyl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162793563
[(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate
CID 163171145

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate (CID 163167746) is [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](Cc2cccc(O)c2)C2=CCNC(N)=C2C[C@H]2CCC4=CC(N)NC=C4C[C@H]2[C@]1(C)O3.
What is the InChIKey of [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is UCVBJCKDQSDXTB-RXLVMCJJSA-N. The full InChI is InChI=1S/C43H48N4O8/c1-4-21(2)42(52)54-34-18-31-38(51)37-33(50)17-27(20-48)53-40(37)36-29(13-22-6-5-7-26(49)12-22)28-10-11-46-41(45)30(28)14-24-9-8-23-16-35(44)47-19-25(23)15-32(24)43(34,3)55-39(31)36/h4-7,10,12,16-17,19,24,29,32,34-35,46-49,51H,8-9,11,13-15,18,20,44-45H2,1-3H3/b21-4-/t24-,29+,32-,34-,35?,43+/m1/s1.
What are the key properties of [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 748.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163167746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).