(40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

C93H114Cl2N12O26S — CID 59290270

About (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

(40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (PubChem CID 59290270) has the molecular formula C93H114Cl2N12O26S and a molecular weight of 1918.97 g/mol. Its IUPAC name is (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
• PubChem CID: 59290270
• Molecular Formula: C93H114Cl2N12O26S
• Molecular Weight: 1918.97 g/mol
• Exact Mass: 1916.71
• IUPAC Name: (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
• SMILES: CCCCCOc1ccc(S(=O)(=O)N2CCCN(Cc3c(O)cc4c5c3C(O)(O)c3ccc(cc3-5)C3NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5CC(C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C(O)C(NC3=O)C(=O)NC4C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1
• InChI: InChI=1S/C93H114Cl2N12O26S/c1-7-8-9-23-127-51-14-16-52(17-15-51)134(125,126)107-22-10-21-106(40-107)38-55-61(109)35-54-69-53-30-45(11-18-56(53)93(123,124)70(55)69)72-86(118)105-76(90(122)103-74(54)88(120)100-71-48-26-43-25-44(28-48)29-49(71)27-43)78(112)47-13-20-63(58(95)32-47)130-65-34-50-33-64(81(65)133-91-82(80(114)79(113)66(39-108)131-91)132-68-37-92(5,97)83(115)42(4)128-68)129-62-19-12-46(31-57(62)94)77(111)75(104-84(116)59(98-6)24-41(2)3)89(121)99-60(36-67(96)110)85(117)101-73(50)87(119)102-72/h11-20,30-35,41-44,48-49,59-60,66,68,71-80,82-83,91,98,108-109,111-115,123-124H,7-10,21-29,36-40,97H2,1-6H3,(H2,96,110)(H,99,121)(H,100,120)(H,101,117)(H,102,119)(H,103,122)(H,104,116)(H,105,118)
• InChIKey: LUJSPZMLXQDPBI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 572.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The IUPAC name of (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (CID 59290270) is (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

What is the SMILES notation for (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The canonical SMILES for (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is CCCCCOc1ccc(S(=O)(=O)N2CCCN(Cc3c(O)cc4c5c3C(O)(O)c3ccc(cc3-5)C3NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5CC(C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C(O)C(NC3=O)C(=O)NC4C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1.

What is the InChIKey of (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The InChIKey is LUJSPZMLXQDPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H114Cl2N12O26S/c1-7-8-9-23-127-51-14-16-52(17-15-51)134(125,126)107-22-10-21-106(40-107)38-55-61(109)35-54-69-53-30-45(11-18-56(53)93(123,124)70(55)69)72-86(118)105-76(90(122)103-74(54)88(120)100-71-48-26-43-25-44(28-48)29-49(71)27-43)78(112)47-13-20-63(58(95)32-47)130-65-34-50-33-64(81(65)133-91-82(80(114)79(113)66(39-108)131-91)132-68-37-92(5,97)83(115)42(4)128-68)129-62-19-12-46(31-57(62)94)77(111)75(104-84(116)59(98-6)24-41(2)3)89(121)99-60(36-67(96)110)85(117)101-73(50)87(119)102-72/h11-20,30-35,41-44,48-49,59-60,66,68,71-80,82-83,91,98,108-109,111-115,123-124H,7-10,21-29,36-40,97H2,1-6H3,(H2,96,110)(H,99,121)(H,100,120)(H,101,117)(H,102,119)(H,103,122)(H,104,116)(H,105,118).

What are the key properties of (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

(40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide has a molecular weight of 1918.97 g/mol, XLogP of 3.47, 23 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (40S)-N-(2-adamantyl)-49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 59290270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).