(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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C91H109Cl2N9O24 — CID 58108668

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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 58108668) has the molecular formula C91H109Cl2N9O24 and a molecular weight of 1783.82 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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 58108668
• Molecular Formula: C91H109Cl2N9O24
• Molecular Weight: 1783.82 g/mol
• Exact Mass: 1781.70
• 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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• SMILES: CCCCCNc1ccncc1NC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[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](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C91H109Cl2N9O24/c1-7-9-10-18-96-59-17-19-95-38-60(59)97-90(120)98-71(110)32-51-29-63(107)76(101-85(116)44(8-2)20-40(3)4)78(111)46-12-15-66(57(92)27-46)122-68-30-50-31-69(82(68)126-89-83(81(114)80(113)70(39-103)124-89)125-72-37-91(6,94)84(115)41(5)121-72)123-67-16-13-47(28-58(67)93)79(112)77-88(119)100-75(65(109)35-53-48-22-42-21-43(24-48)25-49(53)23-42)56-33-52(104)34-62(106)73(56)55-26-45(11-14-61(55)105)54(87(118)102-77)36-64(108)74(50)99-86(51)117/h11-17,19,26-28,30-31,33-34,38,40-44,48-49,51,53-54,70,72,74-81,83-84,89,103-106,111-115H,7-10,18,20-25,29,32,35-37,39,94H2,1-6H3,(H,95,96)(H,99,117)(H,100,119)(H,101,116)(H,102,118)(H2,97,98,110,120)/t41-,42?,43?,44+,48?,49?,51-,53?,54+,70+,72-,74+,75-,76-,77-,78+,79+,80+,81-,83+,84+,89-,91-/m0/s1
• InChIKey: BGYUSLFOMZJUDU-LLMUQMBLSA-N
• XLogP: 9.33
• TPSA: 514.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.82
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	17
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 (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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 58108668) 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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CCCCCNc1ccncc1NC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[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](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O.

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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is BGYUSLFOMZJUDU-LLMUQMBLSA-N. The full InChI is InChI=1S/C91H109Cl2N9O24/c1-7-9-10-18-96-59-17-19-95-38-60(59)97-90(120)98-71(110)32-51-29-63(107)76(101-85(116)44(8-2)20-40(3)4)78(111)46-12-15-66(57(92)27-46)122-68-30-50-31-69(82(68)126-89-83(81(114)80(113)70(39-103)124-89)125-72-37-91(6,94)84(115)41(5)121-72)123-67-16-13-47(28-58(67)93)79(112)77-88(119)100-75(65(109)35-53-48-22-42-21-43(24-48)25-49(53)23-42)56-33-52(104)34-62(106)73(56)55-26-45(11-14-61(55)105)54(87(118)102-77)36-64(108)74(50)99-86(51)117/h11-17,19,26-28,30-31,33-34,38,40-44,48-49,51,53-54,70,72,74-81,83-84,89,103-106,111-115H,7-10,18,20-25,29,32,35-37,39,94H2,1-6H3,(H,95,96)(H,99,117)(H,100,119)(H,101,116)(H,102,118)(H2,97,98,110,120)/t41-,42?,43?,44+,48?,49?,51-,53?,54+,70+,72-,74+,75-,76-,77-,78+,79+,80+,81-,83+,84+,89-,91-/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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 1783.82 g/mol, XLogP of 9.33, 21 rotatable bonds, 17 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]-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-20,23,26,42,44-pentaoxo-22-[2-oxo-2-[[4-(pentylamino)-3-pyridinyl]carbamoylamino]ethyl]-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(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 58108668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).