(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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

C91H111ClN12O26 — CID 89086437

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 89086437) has the molecular formula C91H111ClN12O26 and a molecular weight of 1824.40 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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: 89086437
• Molecular Formula: C91H111ClN12O26
• Molecular Weight: 1824.40 g/mol
• Exact Mass: 1822.74
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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: CNCCOc1ccc(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[C@@H]3C[C@@](C)(N)[C@@H](O)[C@H](C)O3)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)cc1OCCNC
• InChI: InChI=1S/C91H111ClN12O26/c1-38(2)21-56(96-8)82(114)103-72-74(108)44-10-14-58(39(3)22-44)126-62-31-49-32-63(78(62)130-89-79(77(111)76(110)64(37-105)128-89)129-66-36-90(5,93)80(112)40(4)125-66)127-59-15-11-45(29-55(59)92)75(109)73-88(120)102-71(86(118)99-68-47-24-41-23-42(26-47)27-48(68)25-41)52-33-50(106)34-54-67(52)51-28-43(9-13-53(51)91(54,121)122)69(84(116)104-73)101-85(117)70(49)100-83(115)57(97-87(72)119)35-65(107)98-81(113)46-12-16-60(123-19-17-94-6)61(30-46)124-20-18-95-7/h9-16,22,28-34,38,40-42,47-48,56-57,64,66,68-77,79-80,89,94-96,105-106,108-112,121-122H,17-21,23-27,35-37,93H2,1-8H3,(H,97,119)(H,99,118)(H,100,115)(H,101,117)(H,102,120)(H,103,114)(H,104,116)(H,98,107,113)/t40-,41?,42?,47?,48?,56+,57-,64-,66+,68?,69-,70-,71+,72+,73+,74-,75+,76+,77-,79+,80-,89-,90+/m0/s1
• InChIKey: GDBGDKLFRUCJCQ-UKFGYGRUSA-N
• XLogP: 1.37
• TPSA: 567.89 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.40
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 89086437) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 CNCCOc1ccc(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[C@@H]3C[C@@](C)(N)[C@@H](O)[C@H](C)O3)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)cc1OCCNC.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 GDBGDKLFRUCJCQ-UKFGYGRUSA-N. The full InChI is InChI=1S/C91H111ClN12O26/c1-38(2)21-56(96-8)82(114)103-72-74(108)44-10-14-58(39(3)22-44)126-62-31-49-32-63(78(62)130-89-79(77(111)76(110)64(37-105)128-89)129-66-36-90(5,93)80(112)40(4)125-66)127-59-15-11-45(29-55(59)92)75(109)73-88(120)102-71(86(118)99-68-47-24-41-23-42(26-47)27-48(68)25-41)52-33-50(106)34-54-67(52)51-28-43(9-13-53(51)91(54,121)122)69(84(116)104-73)101-85(117)70(49)100-83(115)57(97-87(72)119)35-65(107)98-81(113)46-12-16-60(123-19-17-94-6)61(30-46)124-20-18-95-7/h9-16,22,28-34,38,40-42,47-48,56-57,64,66,68-77,79-80,89,94-96,105-106,108-112,121-122H,17-21,23-27,35-37,93H2,1-8H3,(H,97,119)(H,99,118)(H,100,115)(H,101,117)(H,102,120)(H,103,114)(H,104,116)(H,98,107,113)/t40-,41?,42?,47?,48?,56+,57-,64-,66+,68?,69-,70-,71+,72+,73+,74-,75+,76+,77-,79+,80-,89-,90+/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 1824.40 g/mol, XLogP of 1.37, 23 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)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-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 89086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).