prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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

C77H89Cl2N9O28 — CID 90892769

About prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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 90892769) has the molecular formula C77H89Cl2N9O28 and a molecular weight of 1659.50 g/mol. Its IUPAC name is prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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: 90892769
• Molecular Formula: C77H89Cl2N9O28
• Molecular Weight: 1659.50 g/mol
• Exact Mass: 1657.52
• IUPAC Name: prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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]5[C@@H](O)NC3C(=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(CO)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C77H89Cl2N9O28/c1-9-18-108-73(105)57-40-27-38(90)28-46(92)54(40)39-22-34(12-15-45(39)91)55-69(101)86-59(72(104)84-57)61(95)36-14-17-48(42(79)24-36)113-50-26-37-25-49(64(50)116-74-65(63(97)62(96)51(31-89)114-74)115-53-30-77(7,66(98)33(6)111-53)87-75(106)109-19-10-2)112-47-16-13-35(23-41(47)78)60(94)58(85-68(100)44(21-32(4)5)88(8)76(107)110-20-11-3)71(103)81-43(29-52(80)93)67(99)82-56(37)70(102)83-55/h9-17,22-28,32-33,43-44,51,53,55-63,65-66,70,74,83,89-92,94-98,102H,1-3,18-21,29-31H2,4-8H3,(H2,80,93)(H,81,103)(H,82,99)(H,84,104)(H,85,100)(H,86,101)(H,87,106)/t33?,43-,44+,51?,53?,55?,56-,57+,58+,59-,60+,61+,62?,63?,65?,66?,70+,74?,77?/m0/s1
• InChIKey: MCVFHUUFZQEOGS-CUALNIGNSA-N
• XLogP: 2.53
• TPSA: 552.47 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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 90892769) is prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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]5[C@@H](O)NC3C(=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(CO)C(O)C2O)OC(C)C1O.

What is the InChIKey of prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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 MCVFHUUFZQEOGS-CUALNIGNSA-N. The full InChI is InChI=1S/C77H89Cl2N9O28/c1-9-18-108-73(105)57-40-27-38(90)28-46(92)54(40)39-22-34(12-15-45(39)91)55-69(101)86-59(72(104)84-57)61(95)36-14-17-48(42(79)24-36)113-50-26-37-25-49(64(50)116-74-65(63(97)62(96)51(31-89)114-74)115-53-30-77(7,66(98)33(6)111-53)87-75(106)109-19-10-2)112-47-16-13-35(23-41(47)78)60(94)58(85-68(100)44(21-32(4)5)88(8)76(107)110-20-11-3)71(103)81-43(29-52(80)93)67(99)82-56(37)70(102)83-55/h9-17,22-28,32-33,43-44,51,53,55-63,65-66,70,74,83,89-92,94-98,102H,1-3,18-21,29-31H2,4-8H3,(H2,80,93)(H,81,103)(H,82,99)(H,84,104)(H,85,100)(H,86,101)(H,87,106)/t33?,43-,44+,51?,53?,55?,56-,57+,58+,59-,60+,61+,62?,63?,65?,66?,70+,74?,77?/m0/s1.

What are the key properties of prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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 1659.50 g/mol, XLogP of 2.53, 20 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S,2R,18R,19R,22S,25S,26R,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-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,32,35,37-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-20,23,42,44-tetraoxo-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 90892769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).