(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide

C86H102ClN11O24 — CID 89086380

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide (PubChem CID 89086380) has the molecular formula C86H102ClN11O24 and a molecular weight of 1709.27 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide
• PubChem CID: 89086380
• Molecular Formula: C86H102ClN11O24
• Molecular Weight: 1709.27 g/mol
• Exact Mass: 1707.68
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide
• SMILES: CCNCCOc1cc(OCCNCC)cc(C(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@H]3NC(=O)[C@@H](NC(=O)[C@H]4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)[C@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)c1
• InChI: InChI=1S/C86H102ClN11O24/c1-7-89-15-17-117-49-26-47(27-50(34-49)118-18-16-90-8-2)77(107)92-63(101)35-57-79(109)94-67-46-30-60(119-58-13-10-42(20-38(58)5)71(102)69(83(113)91-57)97-78(108)56(88-6)19-37(3)4)76(122-85-75(106)74(105)73(104)62(36-99)121-85)61(31-46)120-59-14-11-43(29-55(59)87)72(103)70-84(114)96-68(82(112)93-65-44-22-39-21-40(24-44)25-45(65)23-39)52-32-48(100)33-54-64(52)51-28-41(9-12-53(51)86(54,115)116)66(80(110)98-70)95-81(67)111/h9-14,20,26-34,37,39-40,44-45,56-57,62,65-75,85,88-90,99-100,102-106,115-116H,7-8,15-19,21-25,35-36H2,1-6H3,(H,91,113)(H,93,112)(H,94,109)(H,95,111)(H,96,114)(H,97,108)(H,98,110)(H,92,101,107)/t39?,40?,44?,45?,56-,57+,62+,65?,66+,67+,68-,69-,70-,71+,72-,73-,74+,75-,85+/m1/s1
• InChIKey: QGCNJUKMXLBRID-ZVJKNKPWSA-N
• XLogP: 1.92
• TPSA: 523.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.27
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide (CID 89086380) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide is CCNCCOc1cc(OCCNCC)cc(C(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@H]3NC(=O)[C@@H](NC(=O)[C@H]4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)[C@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)c1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?

The InChIKey is QGCNJUKMXLBRID-ZVJKNKPWSA-N. The full InChI is InChI=1S/C86H102ClN11O24/c1-7-89-15-17-117-49-26-47(27-50(34-49)118-18-16-90-8-2)77(107)92-63(101)35-57-79(109)94-67-46-30-60(119-58-13-10-42(20-38(58)5)71(102)69(83(113)91-57)97-78(108)56(88-6)19-37(3)4)76(122-85-75(106)74(105)73(104)62(36-99)121-85)61(31-46)120-59-14-11-43(29-55(59)87)72(103)70-84(114)96-68(82(112)93-65-44-22-39-21-40(24-44)25-45(65)23-39)52-32-48(100)33-54-64(52)51-28-41(9-12-53(51)86(54,115)116)66(80(110)98-70)95-81(67)111/h9-14,20,26-34,37,39-40,44-45,56-57,62,65-75,85,88-90,99-100,102-106,115-116H,7-8,15-19,21-25,35-36H2,1-6H3,(H,91,113)(H,93,112)(H,94,109)(H,95,111)(H,96,114)(H,97,108)(H,98,110)(H,92,101,107)/t39?,40?,44?,45?,56-,57+,62+,65?,66+,67+,68-,69-,70-,71+,72-,73-,74+,75-,85+/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide has a molecular weight of 1709.27 g/mol, XLogP of 1.92, 23 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,5-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 89086380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).