(1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide

C81H92Cl2N12O23 — CID 46701404

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide (PubChem CID 46701404) has the molecular formula C81H92Cl2N12O23 and a molecular weight of 1672.59 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide
• PubChem CID: 46701404
• Molecular Formula: C81H92Cl2N12O23
• Molecular Weight: 1672.59 g/mol
• Exact Mass: 1670.58
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNC(C)=O)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C81H92Cl2N12O23/c1-33(2)18-50(85-4)73(106)94-65-67(101)38-7-14-54(48(82)25-38)115-56-27-42-28-57(72(56)118-80-71(105)70(104)69(103)58(32-84)117-80)116-55-15-8-39(26-49(55)83)68(102)66-79(112)93-64(77(110)90-61-40-20-35-19-36(22-40)23-41(61)21-35)47-29-44(97)30-53(99)60(47)46-24-37(6-13-52(46)98)62(75(108)95-66)92-76(109)63(42)91-74(107)51(88-78(65)111)31-59(100)89-81(113)87-43-9-11-45(12-10-43)114-17-5-16-86-34(3)96/h6-15,24-30,33,35-36,40-41,50-51,58,61-71,80,85,97-99,101-105H,5,16-23,31-32,84H2,1-4H3,(H,86,96)(H,88,111)(H,90,110)(H,91,107)(H,92,109)(H,93,112)(H,94,106)(H,95,108)(H2,87,89,100,113)/t35?,36?,40?,41?,50-,51+,58-,61?,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,80+/m1/s1
• InChIKey: MERGMEKYKYBVNS-HDTUWREFSA-N
• XLogP: 3.46
• TPSA: 537.04 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide (CID 46701404) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNC(C)=O)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide?

The InChIKey is MERGMEKYKYBVNS-HDTUWREFSA-N. The full InChI is InChI=1S/C81H92Cl2N12O23/c1-33(2)18-50(85-4)73(106)94-65-67(101)38-7-14-54(48(82)25-38)115-56-27-42-28-57(72(56)118-80-71(105)70(104)69(103)58(32-84)117-80)116-55-15-8-39(26-49(55)83)68(102)66-79(112)93-64(77(110)90-61-40-20-35-19-36(22-40)23-41(61)21-35)47-29-44(97)30-53(99)60(47)46-24-37(6-13-52(46)98)62(75(108)95-66)92-76(109)63(42)91-74(107)51(88-78(65)111)31-59(100)89-81(113)87-43-9-11-45(12-10-43)114-17-5-16-86-34(3)96/h6-15,24-30,33,35-36,40-41,50-51,58,61-71,80,85,97-99,101-105H,5,16-23,31-32,84H2,1-4H3,(H,86,96)(H,88,111)(H,90,110)(H,91,107)(H,92,109)(H,93,112)(H,94,106)(H,95,108)(H2,87,89,100,113)/t35?,36?,40?,41?,50-,51+,58-,61?,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,80+/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide has a molecular weight of 1672.59 g/mol, XLogP of 3.46, 18 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-[2-[[4-(3-acetamidopropoxy)phenyl]carbamoylamino]-2-oxoethyl]-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-carboxamide is sourced from PubChem (CID 46701404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).