(1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide

C85H98ClN11O23 — CID 46190300

About (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide (PubChem CID 46190300) has the molecular formula C85H98ClN11O23 and a molecular weight of 1677.23 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide
• PubChem CID: 46190300
• Molecular Formula: C85H98ClN11O23
• Molecular Weight: 1677.23 g/mol
• Exact Mass: 1675.65
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide
• SMILES: CCNCCOc1cc(OCCNCC)cc(C(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H]5CNC(=O)O[C@H]5[C@H](O)[C@H]3O)Oc3ccc(cc3)[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/C85H98ClN11O23/c1-6-88-16-18-114-49-26-43(27-50(34-49)115-19-17-89-7-2)58(99)35-57-77(105)93-66-46-30-60(74(119-83-73(103)72(102)75-62(118-83)36-90-84(111)120-75)61(31-46)117-59-15-11-42(29-55(59)86)71(101)69(81(109)91-57)96-76(104)56(87-5)20-37(3)4)116-48-12-8-40(9-13-48)70(100)68-82(110)95-67(80(108)92-64-44-22-38-21-39(24-44)25-45(64)23-38)52-32-47(98)33-54-63(52)51-28-41(10-14-53(51)85(54,112)113)65(78(106)97-68)94-79(66)107/h8-15,26-34,37-39,44-45,56-57,62,64-73,75,83,87-89,98,100-103,112-113H,6-7,16-25,35-36H2,1-5H3,(H,90,111)(H,91,109)(H,92,108)(H,93,105)(H,94,107)(H,95,110)(H,96,104)(H,97,106)/t38?,39?,44?,45?,56-,57-,62-,64?,65+,66-,67-,68-,69+,70-,71+,72+,73+,75+,83-/m0/s1
• InChIKey: OBDUBACNHVGXBB-LBWASHCWSA-N
• XLogP: 3.29
• TPSA: 492.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.23
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

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)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide (CID 46190300) is (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide is CCNCCOc1cc(OCCNCC)cc(C(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H]5CNC(=O)O[C@H]5[C@H](O)[C@H]3O)Oc3ccc(cc3)[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)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide?

The InChIKey is OBDUBACNHVGXBB-LBWASHCWSA-N. The full InChI is InChI=1S/C85H98ClN11O23/c1-6-88-16-18-114-49-26-43(27-50(34-49)115-19-17-89-7-2)58(99)35-57-77(105)93-66-46-30-60(74(119-83-73(103)72(102)75-62(118-83)36-90-84(111)120-75)61(31-46)117-59-15-11-42(29-55(59)86)71(101)69(81(109)91-57)96-76(104)56(87-5)20-37(3)4)116-48-12-8-40(9-13-48)70(100)68-82(110)95-67(80(108)92-64-44-22-38-21-39(24-44)25-45(64)23-38)52-32-47(98)33-54-63(52)51-28-41(10-14-53(51)85(54,112)113)65(78(106)97-68)94-79(66)107/h8-15,26-34,37-39,44-45,56-57,62,64-73,75,83,87-89,98,100-103,112-113H,6-7,16-25,35-36H2,1-5H3,(H,90,111)(H,91,109)(H,92,108)(H,93,105)(H,94,107)(H,95,110)(H,96,104)(H,97,106)/t38?,39?,44?,45?,56-,57-,62-,64?,65+,66-,67-,68-,69+,70-,71+,72+,73+,75+,83-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide has a molecular weight of 1677.23 g/mol, XLogP of 3.29, 22 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-49-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-N-(2-adamantyl)-22-[2-[3,5-bis[2-(ethylamino)ethoxy]phenyl]-2-oxoethyl]-15-chloro-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide is sourced from PubChem (CID 46190300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).