(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide

C80H91ClN10O24S — CID 46190629

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide (PubChem CID 46190629) has the molecular formula C80H91ClN10O24S and a molecular weight of 1644.17 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide
• PubChem CID: 46190629
• Molecular Formula: C80H91ClN10O24S
• Molecular Weight: 1644.17 g/mol
• Exact Mass: 1642.56
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)[C@@H](O)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C80H91ClN10O24S/c1-34(2)20-52(82-3)72(100)88-65-67(96)39-9-17-54(51(81)27-39)113-56-29-42-28-55(71(56)115-79-70(99)69(98)68(97)57(33-92)114-79)112-45-10-6-37(7-11-45)66(95)64-78(106)87-63(76(104)84-60-40-22-35-21-36(24-40)25-41(60)23-35)48-30-43(93)31-50-59(48)47-26-38(8-16-49(47)80(50,107)108)61(74(102)89-64)86-75(103)62(42)85-73(101)53(83-77(65)105)32-58(94)90-116(109,110)46-14-12-44(13-15-46)111-19-18-91(4)5/h6-17,26-31,34-36,40-41,52-53,57,60-70,79,82,92-93,95-99,107-108H,18-25,32-33H2,1-5H3,(H,83,105)(H,84,104)(H,85,101)(H,86,103)(H,87,106)(H,88,100)(H,89,102)(H,90,94)/t35?,36?,40?,41?,52-,53-,57-,60?,61+,62-,63-,64-,65+,66-,67+,68+,69-,70+,79-/m0/s1
• InChIKey: GKVCZZQNRAFUHJ-FMEHPTNKSA-N
• XLogP: 1.12
• TPSA: 510.43 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.17
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide (CID 46190629) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)[C@@H](O)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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 GKVCZZQNRAFUHJ-FMEHPTNKSA-N. The full InChI is InChI=1S/C80H91ClN10O24S/c1-34(2)20-52(82-3)72(100)88-65-67(96)39-9-17-54(51(81)27-39)113-56-29-42-28-55(71(56)115-79-70(99)69(98)68(97)57(33-92)114-79)112-45-10-6-37(7-11-45)66(95)64-78(106)87-63(76(104)84-60-40-22-35-21-36(24-40)25-41(60)23-35)48-30-43(93)31-50-59(48)47-26-38(8-16-49(47)80(50,107)108)61(74(102)89-64)86-75(103)62(42)85-73(101)53(83-77(65)105)32-58(94)90-116(109,110)46-14-12-44(13-15-46)111-19-18-91(4)5/h6-17,26-31,34-36,40-41,52-53,57,60-70,79,82,92-93,95-99,107-108H,18-25,32-33H2,1-5H3,(H,83,105)(H,84,104)(H,85,101)(H,86,103)(H,87,106)(H,88,100)(H,89,102)(H,90,94)/t35?,36?,40?,41?,52-,53-,57-,60?,61+,62-,63-,64-,65+,66-,67+,68+,69-,70+,79-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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 1644.17 g/mol, XLogP of 1.12, 18 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)-N-(2-adamantyl)-15-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-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(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 46190629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).