(1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide

C89H107ClN12O26 — CID 88991437

About (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide

(1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide (PubChem CID 88991437) has the molecular formula C89H107ClN12O26 and a molecular weight of 1796.35 g/mol. Its IUPAC name is (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide
• PubChem CID: 88991437
• Molecular Formula: C89H107ClN12O26
• Molecular Weight: 1796.35 g/mol
• Exact Mass: 1794.71
• IUPAC Name: (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide
• SMILES: CNCCOc1ccc(C(=O)NC(=O)CC2NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c3ccc4c(c3)C(O)C3OC(Oc5c6cc(cc5O4)C(NC2=O)C(=O)NC2C(=O)NC(C(=O)NC(C(=O)NC4C5CC7CC(C5)CC4C7)c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)c2ccc(c(Cl)c2)O6)C(OC2CC(C)(N)C(O)C(C)O2)C(O)C3O)cc1OCCNC
• InChI: InChI=1S/C89H107ClN12O26/c1-36(2)20-52(94-7)81(114)101-69-71(107)41-9-13-56-49(27-41)73(109)77-74(110)75(111)78(126-63-35-89(4,91)79(112)37(3)123-63)88(128-77)127-76-60(124-56)30-46-31-61(76)125-57-14-10-42(28-51(57)90)72(108)70-87(120)100-68(85(118)97-65-44-22-38-21-39(24-44)25-45(65)23-38)50-32-47(103)33-55(105)64(50)48-26-40(8-12-54(48)104)66(83(116)102-70)99-84(117)67(46)98-82(115)53(95-86(69)119)34-62(106)96-80(113)43-11-15-58(121-18-16-92-5)59(29-43)122-19-17-93-6/h8-15,26-33,36-39,44-45,52-53,63,65-75,77-79,88,92-94,103-105,107-112H,16-25,34-35,91H2,1-7H3,(H,95,119)(H,97,118)(H,98,115)(H,99,117)(H,100,120)(H,101,114)(H,102,116)(H,96,106,113)
• InChIKey: VZHIXYDKBNNFOG-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 567.89 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.35
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide?

The IUPAC name of (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide (CID 88991437) is (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide.

What is the SMILES notation for (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide?

The canonical SMILES for (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide is CNCCOc1ccc(C(=O)NC(=O)CC2NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c3ccc4c(c3)C(O)C3OC(Oc5c6cc(cc5O4)C(NC2=O)C(=O)NC2C(=O)NC(C(=O)NC(C(=O)NC4C5CC7CC(C5)CC4C7)c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)c2ccc(c(Cl)c2)O6)C(OC2CC(C)(N)C(O)C(C)O2)C(O)C3O)cc1OCCNC.

What is the InChIKey of (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide?

The InChIKey is VZHIXYDKBNNFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H107ClN12O26/c1-36(2)20-52(94-7)81(114)101-69-71(107)41-9-13-56-49(27-41)73(109)77-74(110)75(111)78(126-63-35-89(4,91)79(112)37(3)123-63)88(128-77)127-76-60(124-56)30-46-31-61(76)125-57-14-10-42(28-51(57)90)72(108)70-87(120)100-68(85(118)97-65-44-22-38-21-39(24-44)25-45(65)23-38)50-32-47(103)33-55(105)64(50)48-26-40(8-12-54(48)104)66(83(116)102-70)99-84(117)67(46)98-82(115)53(95-86(69)119)34-62(106)96-80(113)43-11-15-58(121-18-16-92-5)59(29-43)122-19-17-93-6/h8-15,26-33,36-39,44-45,52-53,63,65-75,77-79,88,92-94,103-105,107-112H,16-25,34-35,91H2,1-7H3,(H,95,119)(H,97,118)(H,98,115)(H,99,117)(H,100,120)(H,101,114)(H,102,116)(H,96,106,113).

What are the key properties of (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide?

(1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide has a molecular weight of 1796.35 g/mol, XLogP of 2.03, 20 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,15S,16R,17S,18S,19R,26R,27R,30S,33R,36R,48S)-N-(2-adamantyl)-16-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-30-[2-[[3,4-bis[2-(methylamino)ethoxy]benzoyl]amino]-2-oxoethyl]-5-chloro-2,17,18,20,26,40,43,45-octahydroxy-27-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-28,31,34,50,52-pentaoxo-7,14,55,56-tetraoxa-29,32,35,49,51-pentazadecacyclo[34.14.2.23,6.112,22.115,19.121,25.137,41.08,13.010,33.042,47]octapentaconta-3,5,8,10,12,21,23,25(54),37(53),38,40,42(47),43,45,57-pentadecaene-48-carboxamide is sourced from PubChem (CID 88991437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).