(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C85H102ClN11O24 — CID 88991415

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCCNCCOc1ccc(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)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCC
InChIInChI=1S/C85H102ClN11O24/c1-7-88-17-19-116-58-16-12-44(30-59(58)117-20-18-89-8-2)77(108)91-63(102)35-53-79(110)93-67-47-31-60(118-56-14-10-42(22-38(56)5)71(103)69(83(114)90-53)96-78(109)52(87-6)21-37(3)4)76(121-85-75(107)74(106)73(105)62(36-98)120-85)61(32-47)119-57-15-11-43(29-51(57)86)72(104)70-84(115)95-68(82(113)92-65-45-24-39-23-40(26-45)27-46(65)25-39)50-33-48(99)34-55(101)64(50)49-28-41(9-13-54(49)100)66(80(111)97-70)94-81(67)112/h9-16,22,28-34,37,39-40,45-46,52-53,62,65-75,85,87-89,98-101,103-107H,7-8,17-21,23-27,35-36H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t39?,40?,45?,46?,52-,53+,62-,65?,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,85+/m1/s1
InChIKeyIXPWMFKPIOMYLB-IZXLEMCQSA-N
MW1697.26 g/mol
LogP2.83
Rot. Bonds23

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 88991415) has the molecular formula C85H102ClN11O24 and a molecular weight of 1697.26 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),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)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
PubChem CID88991415
Molecular FormulaC85H102ClN11O24
Molecular Weight1697.26 g/mol
Exact Mass1695.68
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCCNCCOc1ccc(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)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCC
InChIInChI=1S/C85H102ClN11O24/c1-7-88-17-19-116-58-16-12-44(30-59(58)117-20-18-89-8-2)77(108)91-63(102)35-53-79(110)93-67-47-31-60(118-56-14-10-42(22-38(56)5)71(103)69(83(114)90-53)96-78(109)52(87-6)21-37(3)4)76(121-85-75(107)74(106)73(105)62(36-98)120-85)61(32-47)119-57-15-11-43(29-51(57)86)72(104)70-84(115)95-68(82(113)92-65-45-24-39-23-40(26-45)27-46(65)25-39)50-33-48(99)34-55(101)64(50)49-28-41(9-13-54(49)100)66(80(111)97-70)94-81(67)112/h9-16,22,28-34,37,39-40,45-46,52-53,62,65-75,85,87-89,98-101,103-107H,7-8,17-21,23-27,35-36H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t39?,40?,45?,46?,52-,53+,62-,65?,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,85+/m1/s1
InChIKeyIXPWMFKPIOMYLB-IZXLEMCQSA-N
XLogP2.83
TPSA523.41 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.26
LogP ≤ 52.83
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),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)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 88991415) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),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)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),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)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CCNCCOc1ccc(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)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCC.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
The InChIKey is IXPWMFKPIOMYLB-IZXLEMCQSA-N. The full InChI is InChI=1S/C85H102ClN11O24/c1-7-88-17-19-116-58-16-12-44(30-59(58)117-20-18-89-8-2)77(108)91-63(102)35-53-79(110)93-67-47-31-60(118-56-14-10-42(22-38(56)5)71(103)69(83(114)90-53)96-78(109)52(87-6)21-37(3)4)76(121-85-75(107)74(106)73(105)62(36-98)120-85)61(32-47)119-57-15-11-43(29-51(57)86)72(104)70-84(115)95-68(82(113)92-65-45-24-39-23-40(26-45)27-46(65)25-39)50-33-48(99)34-55(101)64(50)49-28-41(9-13-54(49)100)66(80(111)97-70)94-81(67)112/h9-16,22,28-34,37,39-40,45-46,52-53,62,65-75,85,87-89,98-101,103-107H,7-8,17-21,23-27,35-36H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t39?,40?,45?,46?,52-,53+,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-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1697.26 g/mol, XLogP of 2.83, 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-[[3,4-bis[2-(ethylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 88991415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).