prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

C83H90Cl4N10O24 — CID 59887714

About prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (PubChem CID 59887714) has the molecular formula C83H90Cl4N10O24 and a molecular weight of 1753.49 g/mol. Its IUPAC name is prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• PubChem CID: 59887714
• Molecular Formula: C83H90Cl4N10O24
• Molecular Weight: 1753.49 g/mol
• Exact Mass: 1750.49
• IUPAC Name: prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CN)C(O)C(O)C3OC3CC(C)(NCc4ccc(OCc5ccc(Cl)c(Cl)c5)cc4)C(O)C(C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C83H90Cl4N10O24/c1-7-20-114-81(113)65-46-28-43(98)29-54(100)62(46)45-23-39(11-17-53(45)99)63-77(109)97-67(80(112)95-65)69(103)41-13-19-56(50(87)25-41)118-58-27-42-26-57(117-55-18-12-40(24-49(55)86)68(102)66(96-75(107)51(90-6)21-35(2)3)79(111)92-52(30-60(89)101)76(108)93-64(42)78(110)94-63)72(58)121-82-73(71(105)70(104)59(32-88)119-82)120-61-31-83(5,74(106)36(4)116-61)91-33-37-8-14-44(15-9-37)115-34-38-10-16-47(84)48(85)22-38/h7-19,22-29,35-36,51-52,59,61,63-71,73-74,82,90-91,98-100,102-106H,1,20-21,30-34,88H2,2-6H3,(H2,89,101)(H,92,111)(H,93,108)(H,94,110)(H,95,112)(H,96,107)(H,97,109)/t36?,51-,52+,59?,61?,63-,64-,65-,66-,67+,68-,69-,70?,71?,73?,74?,82?,83?/m1/s1
• InChIKey: UHTPTEORJHLGAP-VUIZPUNFSA-N
• XLogP: 5.43
• TPSA: 520.52 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The IUPAC name of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (CID 59887714) is prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

What is the SMILES notation for prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The canonical SMILES for prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is C=CCOC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CN)C(O)C(O)C3OC3CC(C)(NCc4ccc(OCc5ccc(Cl)c(Cl)c5)cc4)C(O)C(C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The InChIKey is UHTPTEORJHLGAP-VUIZPUNFSA-N. The full InChI is InChI=1S/C83H90Cl4N10O24/c1-7-20-114-81(113)65-46-28-43(98)29-54(100)62(46)45-23-39(11-17-53(45)99)63-77(109)97-67(80(112)95-65)69(103)41-13-19-56(50(87)25-41)118-58-27-42-26-57(117-55-18-12-40(24-49(55)86)68(102)66(96-75(107)51(90-6)21-35(2)3)79(111)92-52(30-60(89)101)76(108)93-64(42)78(110)94-63)72(58)121-82-73(71(105)70(104)59(32-88)119-82)120-61-31-83(5,74(106)36(4)116-61)91-33-37-8-14-44(15-9-37)115-34-38-10-16-47(84)48(85)22-38/h7-19,22-29,35-36,51-52,59,61,63-71,73-74,82,90-91,98-100,102-106H,1,20-21,30-34,88H2,2-6H3,(H2,89,101)(H,92,111)(H,93,108)(H,94,110)(H,95,112)(H,96,107)(H,97,109)/t36?,51-,52+,59?,61?,63-,64-,65-,66-,67+,68-,69-,70?,71?,73?,74?,82?,83?/m1/s1.

What are the key properties of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate has a molecular weight of 1753.49 g/mol, XLogP of 5.43, 21 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is sourced from PubChem (CID 59887714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).