(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C92H108Cl2N6O26S — CID 146960776

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 146960776) has the molecular formula C92H108Cl2N6O26S and a molecular weight of 1816.86 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 146960776
• Molecular Formula: C92H108Cl2N6O26S
• Molecular Weight: 1816.86 g/mol
• Exact Mass: 1814.64
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• SMILES: CCCCCOc1ccc(S(=O)(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@@H](CC)CC(C)C)[C@@H](O)c3ccc(c(Cl)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](CC(=O)[C@H]4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)[C@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1
• InChI: InChI=1S/C92H108Cl2N6O26S/c1-7-9-10-21-120-54-14-16-55(17-15-54)127(118,119)100-72(106)34-52-31-64(103)77(98-86(112)45(8-2)22-41(3)4)79(107)47-12-19-67(62(93)29-47)122-69-32-51-33-70(83(69)126-90-84(82(110)81(109)71(40-101)124-90)125-73-39-91(6,95)85(111)42(5)121-73)123-68-20-13-48(30-63(68)94)80(108)78-89(115)97-76(66(105)37-56-49-24-43-23-44(26-49)27-50(56)25-43)59-35-53(102)36-61-74(59)58-28-46(11-18-60(58)92(61,116)117)57(88(114)99-78)38-65(104)75(51)96-87(52)113/h11-20,28-30,32-33,35-36,41-45,49-50,52,56-57,71,73,75-82,84-85,90,101-102,107-111,116-117H,7-10,21-27,31,34,37-40,95H2,1-6H3,(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,100,106)/t42-,43?,44?,45-,49?,50?,52-,56?,57+,71-,73+,75-,76+,77-,78+,79-,80+,81+,82-,84+,85-,90-,91+/m0/s1
• InChIKey: AKNPXYXGJNSZKK-RGTGTUPWSA-N
• XLogP: 8.14
• TPSA: 503.55 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.86
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 146960776) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CCCCCOc1ccc(S(=O)(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@@H](CC)CC(C)C)[C@@H](O)c3ccc(c(Cl)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](CC(=O)[C@H]4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)[C@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is AKNPXYXGJNSZKK-RGTGTUPWSA-N. The full InChI is InChI=1S/C92H108Cl2N6O26S/c1-7-9-10-21-120-54-14-16-55(17-15-54)127(118,119)100-72(106)34-52-31-64(103)77(98-86(112)45(8-2)22-41(3)4)79(107)47-12-19-67(62(93)29-47)122-69-32-51-33-70(83(69)126-90-84(82(110)81(109)71(40-101)124-90)125-73-39-91(6,95)85(111)42(5)121-73)123-68-20-13-48(30-63(68)94)80(108)78-89(115)97-76(66(105)37-56-49-24-43-23-44(26-49)27-50(56)25-43)59-35-53(102)36-61-74(59)58-28-46(11-18-60(58)92(61,116)117)57(88(114)99-78)38-65(104)75(51)96-87(52)113/h11-20,28-30,32-33,35-36,41-45,49-50,52,56-57,71,73,75-82,84-85,90,101-102,107-111,116-117H,7-10,21-27,31,34,37-40,95H2,1-6H3,(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,100,106)/t42-,43?,44?,45-,49?,50?,52-,56?,57+,71-,73+,75-,76+,77-,78+,79-,80+,81+,82-,84+,85-,90-,91+/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 1816.86 g/mol, XLogP of 8.14, 22 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-49-[(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-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[(4-pentoxyphenyl)sulfonylamino]ethyl]-7,13-dioxa-24,41,43-triazanonacyclo[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(39),35,37,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 146960776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).