(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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

C89H109ClN12O24 — CID 88985510

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 88985510) has the molecular formula C89H109ClN12O24 and a molecular weight of 1766.36 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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: 88985510
• Molecular Formula: C89H109ClN12O24
• Molecular Weight: 1766.36 g/mol
• Exact Mass: 1764.74
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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
• SMILES: CCCCCOc1ccc(NC(=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)c2ccc(O)c(c2)-c2c(C)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cn1
• InChI: InChI=1S/C89H109ClN12O24/c1-9-10-11-20-120-64-19-15-50(36-93-64)94-88(119)96-63(106)34-56-81(113)98-69-49-31-60(122-58-17-13-45(22-39(58)4)73(107)71(85(117)95-56)101-80(112)55(92-8)21-38(2)3)77(126-87-78(76(110)75(109)62(37-103)124-87)125-65-35-89(7,91)79(111)41(6)121-65)61(32-49)123-59-18-14-46(30-54(59)90)74(108)72-86(118)100-70(84(116)97-67-47-25-42-24-43(27-47)28-48(67)26-42)53-33-51(104)23-40(5)66(53)52-29-44(12-16-57(52)105)68(82(114)102-72)99-83(69)115/h12-19,22-23,29-33,36,38,41-43,47-48,55-56,62,65,67-76,78-79,87,92,103-105,107-111H,9-11,20-21,24-28,34-35,37,91H2,1-8H3,(H,95,117)(H,97,116)(H,98,113)(H,99,115)(H,100,118)(H,101,112)(H,102,114)(H2,94,96,106,119)/t41-,42?,43?,47?,48?,55+,56-,62+,65-,67?,68+,69+,70-,71+,72-,73+,74+,75+,76-,78+,79+,87-,89-/m0/s1
• InChIKey: VFXOUWRKSYUARC-BFNZBWFGSA-N
• XLogP: 5.05
• TPSA: 539.29 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.36
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 88985510) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 CCCCCOc1ccc(NC(=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)c2ccc(O)c(c2)-c2c(C)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cn1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 VFXOUWRKSYUARC-BFNZBWFGSA-N. The full InChI is InChI=1S/C89H109ClN12O24/c1-9-10-11-20-120-64-19-15-50(36-93-64)94-88(119)96-63(106)34-56-81(113)98-69-49-31-60(122-58-17-13-45(22-39(58)4)73(107)71(85(117)95-56)101-80(112)55(92-8)21-38(2)3)77(126-87-78(76(110)75(109)62(37-103)124-87)125-65-35-89(7,91)79(111)41(6)121-65)61(32-49)123-59-18-14-46(30-54(59)90)74(108)72-86(118)100-70(84(116)97-67-47-25-42-24-43(27-47)28-48(67)26-42)53-33-51(104)23-40(5)66(53)52-29-44(12-16-57(52)105)68(82(114)102-72)99-83(69)115/h12-19,22-23,29-33,36,38,41-43,47-48,55-56,62,65,67-76,78-79,87,92,103-105,107-111H,9-11,20-21,24-28,34-35,37,91H2,1-8H3,(H,95,117)(H,97,116)(H,98,113)(H,99,115)(H,100,118)(H,101,112)(H,102,114)(H2,94,96,106,119)/t41-,42?,43?,47?,48?,55+,56-,62+,65-,67?,68+,69+,70-,71+,72-,73+,74+,75+,76-,78+,79+,87-,89-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 1766.36 g/mol, XLogP of 5.05, 20 rotatable bonds, 19 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)-48-[(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-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(6-pentoxy-3-pyridinyl)carbamoylamino]ethyl]-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 88985510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).