(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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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

C88H107ClN12O23 — CID 88985795

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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 88985795) has the molecular formula C88H107ClN12O23 and a molecular weight of 1736.34 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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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: 88985795
• Molecular Formula: C88H107ClN12O23
• Molecular Weight: 1736.34 g/mol
• Exact Mass: 1734.73
• 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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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: CCCCNc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CCC)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)cc1
• InChI: InChI=1S/C88H107ClN12O23/c1-8-10-22-92-49-15-17-50(18-16-49)93-87(118)95-63(105)35-56-80(112)97-68-48-32-60(120-58-20-13-44(23-38(58)3)72(106)70(84(116)94-56)100-79(111)55(91-7)11-9-2)76(124-86-77(75(109)74(108)62(37-102)122-86)123-64-36-88(6,90)78(110)40(5)119-64)61(33-48)121-59-21-14-45(31-54(59)89)73(107)71-85(117)99-69(83(115)96-66-46-26-41-25-42(28-46)29-47(66)27-41)53-34-51(103)24-39(4)65(53)52-30-43(12-19-57(52)104)67(81(113)101-71)98-82(68)114/h12-21,23-24,30-34,40-42,46-47,55-56,62,64,66-75,77-78,86,91-92,102-104,106-110H,8-11,22,25-29,35-37,90H2,1-7H3,(H,94,116)(H,96,115)(H,97,112)(H,98,114)(H,99,117)(H,100,111)(H,101,113)(H2,93,95,105,118)/t40-,41?,42?,46?,47?,55+,56-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,86-,88-/m0/s1
• InChIKey: KFISTHXBEHQMAD-WZPWPFKJSA-N
• XLogP: 5.05
• TPSA: 529.20 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1736.34
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 88985795) 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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 CCCCNc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CCC)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)cc1.

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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 KFISTHXBEHQMAD-WZPWPFKJSA-N. The full InChI is InChI=1S/C88H107ClN12O23/c1-8-10-22-92-49-15-17-50(18-16-49)93-87(118)95-63(105)35-56-80(112)97-68-48-32-60(120-58-20-13-44(23-38(58)3)72(106)70(84(116)94-56)100-79(111)55(91-7)11-9-2)76(124-86-77(75(109)74(108)62(37-102)122-86)123-64-36-88(6,90)78(110)40(5)119-64)61(33-48)121-59-21-14-45(31-54(59)89)73(107)71-85(117)99-69(83(115)96-66-46-26-41-25-42(28-46)29-47(66)27-41)53-34-51(103)24-39(4)65(53)52-30-43(12-19-57(52)104)67(81(113)101-71)98-82(68)114/h12-21,23-24,30-34,40-42,46-47,55-56,62,64,66-75,77-78,86,91-92,102-104,106-110H,8-11,22,25-29,35-37,90H2,1-7H3,(H,94,116)(H,96,115)(H,97,112)(H,98,114)(H,99,117)(H,100,111)(H,101,113)(H2,93,95,105,118)/t40-,41?,42?,46?,47?,55+,56-,62+,64-,66?,67+,68+,69-,70+,71-,72+,73+,74+,75-,77+,78+,86-,88-/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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 1736.34 g/mol, XLogP of 5.05, 19 rotatable bonds, 20 hydrogen bond donors, and 26 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-22-[2-[[4-(butylamino)phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,37-tetrahydroxy-15,35-dimethyl-19-[[(2R)-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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 88985795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).