prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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

C79H87Cl2F3N10O28 — CID 59656809

About prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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 59656809) has the molecular formula C79H87Cl2F3N10O28 and a molecular weight of 1752.51 g/mol. Its IUPAC name is prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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: 59656809
• Molecular Formula: C79H87Cl2F3N10O28
• Molecular Weight: 1752.51 g/mol
• Exact Mass: 1750.50
• IUPAC Name: prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)NC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC=C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)OCC=C)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CNC(=O)C(F)(F)F)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C79H87Cl2F3N10O28/c1-9-18-114-73(110)57-40-27-38(95)28-46(97)54(40)39-22-34(12-15-45(39)96)55-69(106)92-59(72(109)90-57)61(100)36-14-17-48(42(81)24-36)119-50-26-37-25-49(64(50)122-74-65(63(102)62(101)51(120-74)31-86-75(111)79(82,83)84)121-53-30-78(7,66(103)33(6)117-53)93-76(112)115-19-10-2)118-47-16-13-35(23-41(47)80)60(99)58(91-68(105)44(21-32(4)5)94(8)77(113)116-20-11-3)71(108)87-43(29-52(85)98)67(104)88-56(37)70(107)89-55/h9-17,22-28,32-33,43-44,51,53,55-63,65-66,74,95-97,99-103H,1-3,18-21,29-31H2,4-8H3,(H2,85,98)(H,86,111)(H,87,108)(H,88,104)(H,89,107)(H,90,109)(H,91,105)(H,92,106)(H,93,112)/t33?,43-,44+,51?,53?,55+,56+,57+,58+,59-,60+,61+,62?,63?,65?,66?,74?,78?/m0/s1
• InChIKey: ZTZPRJOEKRUBOF-FVTIJZIBSA-N
• XLogP: 3.43
• TPSA: 558.18 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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 59656809) is prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)NC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC=C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)OCC=C)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CNC(=O)C(F)(F)F)C(O)C2O)OC(C)C1O.

What is the InChIKey of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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 ZTZPRJOEKRUBOF-FVTIJZIBSA-N. The full InChI is InChI=1S/C79H87Cl2F3N10O28/c1-9-18-114-73(110)57-40-27-38(95)28-46(97)54(40)39-22-34(12-15-45(39)96)55-69(106)92-59(72(109)90-57)61(100)36-14-17-48(42(81)24-36)119-50-26-37-25-49(64(50)122-74-65(63(102)62(101)51(120-74)31-86-75(111)79(82,83)84)121-53-30-78(7,66(103)33(6)117-53)93-76(112)115-19-10-2)118-47-16-13-35(23-41(47)80)60(99)58(91-68(105)44(21-32(4)5)94(8)77(113)116-20-11-3)71(108)87-43(29-52(85)98)67(104)88-56(37)70(107)89-55/h9-17,22-28,32-33,43-44,51,53,55-63,65-66,74,95-97,99-103H,1-3,18-21,29-31H2,4-8H3,(H2,85,98)(H,86,111)(H,87,108)(H,88,104)(H,89,107)(H,90,109)(H,91,105)(H,92,106)(H,93,112)/t33?,43-,44+,51?,53?,55+,56+,57+,58+,59-,60+,61+,62?,63?,65?,66?,74?,78?/m0/s1.

What are the key properties of prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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 1752.51 g/mol, XLogP of 3.43, 21 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-6-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]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 59656809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).