(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C95H117Cl2N9O27S — CID 58108575

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 58108575) has the molecular formula C95H117Cl2N9O27S and a molecular weight of 1919.99 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-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]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 58108575
• Molecular Formula: C95H117Cl2N9O27S
• Molecular Weight: 1919.99 g/mol
• Exact Mass: 1917.72
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• SMILES: CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)c(CNCCCCCNS(C)(=O)=O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C95H117Cl2N9O27S/c1-8-47(24-43(2)3)89(120)105-79-66(110)33-54(36-74(113)102-94(124)101-55-15-17-56(127-6)18-16-55)90(121)103-77-53-34-71(129-69-20-13-49(81(79)114)31-62(69)96)86(133-93-87(85(118)84(117)73(42-107)131-93)132-75-40-95(5,98)88(119)44(4)128-75)72(35-53)130-70-21-14-50(32-63(70)97)82(115)80-92(123)104-78(68(112)37-57-51-26-45-25-46(28-51)29-52(57)27-45)60-39-65(109)61(41-99-22-10-9-11-23-100-134(7,125)126)83(116)76(60)59-30-48(12-19-64(59)108)58(38-67(77)111)91(122)106-80/h12-21,30-32,34-35,39,43-47,51-52,54,57-58,73,75,77-82,84-85,87-88,93,99-100,107-109,114-119H,8-11,22-29,33,36-38,40-42,98H2,1-7H3,(H,103,121)(H,104,123)(H,105,120)(H,106,122)(H2,101,102,113,124)/t44-,45?,46?,47+,51?,52?,54-,57?,58+,73+,75-,77+,78-,79-,80-,81+,82+,84+,85-,87+,88+,93-,95-/m0/s1
• InChIKey: MHXYTSBKKOQGTD-KUMPZAEGSA-N
• XLogP: 8.15
• TPSA: 556.71 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.99
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	18
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-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]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 58108575) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-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]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-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]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)c(CNCCCCCNS(C)(=O)=O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is MHXYTSBKKOQGTD-KUMPZAEGSA-N. The full InChI is InChI=1S/C95H117Cl2N9O27S/c1-8-47(24-43(2)3)89(120)105-79-66(110)33-54(36-74(113)102-94(124)101-55-15-17-56(127-6)18-16-55)90(121)103-77-53-34-71(129-69-20-13-49(81(79)114)31-62(69)96)86(133-93-87(85(118)84(117)73(42-107)131-93)132-75-40-95(5,98)88(119)44(4)128-75)72(35-53)130-70-21-14-50(32-63(70)97)82(115)80-92(123)104-78(68(112)37-57-51-26-45-25-46(28-51)29-52(57)27-45)60-39-65(109)61(41-99-22-10-9-11-23-100-134(7,125)126)83(116)76(60)59-30-48(12-19-64(59)108)58(38-67(77)111)91(122)106-80/h12-21,30-32,34-35,39,43-47,51-52,54,57-58,73,75,77-82,84-85,87-88,93,99-100,107-109,114-119H,8-11,22-29,33,36-38,40-42,98H2,1-7H3,(H,103,121)(H,104,123)(H,105,120)(H,106,122)(H2,101,102,113,124)/t44-,45?,46?,47+,51?,52?,54-,57?,58+,73+,75-,77+,78-,79-,80-,81+,82+,84+,85-,87+,88+,93-,95-/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 1919.99 g/mol, XLogP of 8.15, 26 rotatable bonds, 18 hydrogen bond donors, and 29 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]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[5-(methanesulfonamido)pentylamino]methyl]-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 58108575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).