(1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide

C87H116ClN11O25 — CID 163839539

About (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide (PubChem CID 163839539) has the molecular formula C87H116ClN11O25 and a molecular weight of 1751.39 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide
• PubChem CID: 163839539
• Molecular Formula: C87H116ClN11O25
• Molecular Weight: 1751.39 g/mol
• Exact Mass: 1749.78
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide
• SMILES: CCCNCCOC(C)C(=O)NC(=O)CC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(C)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](NC(=O)[C@@H]3NC1=O)C1=CC=C(O)C(C1)C1=C(O)C[C@@H](O)C=C1[C@@H](C(=O)NC1CC3CCC4CC3CC1C4)NC2=O
• InChI: InChI=1S/C87H116ClN11O25/c1-9-20-91-21-22-118-40(6)78(110)94-63(104)19-15-53-79(111)95-67-48-31-60(120-58-17-13-44(24-38(58)4)71(105)69(84(116)92-53)98-80(112)55(90-8)23-37(2)3)75(124-86-76(74(108)73(107)62(36-100)122-86)123-64-35-87(7,89)77(109)39(5)119-64)61(32-48)121-59-18-14-45(29-52(59)88)72(106)70-85(117)97-68(83(115)93-54-30-42-11-10-41-25-46(42)27-47(54)26-41)51-33-49(101)34-57(103)65(51)50-28-43(12-16-56(50)102)66(81(113)99-70)96-82(67)114/h12-14,16-18,24,29,31-33,37,39-42,46-47,49-50,53-55,62,64,66-74,76-77,86,90-91,100-103,105-109H,9-11,15,19-23,25-28,30,34-36,89H2,1-8H3,(H,92,116)(H,93,115)(H,95,111)(H,96,114)(H,97,117)(H,98,112)(H,99,113)(H,94,104,110)/t39-,40?,41?,42?,46?,47?,49-,50?,53-,54?,55+,62+,64-,66+,67+,68-,69+,70-,71+,72+,73+,74-,76+,77+,86-,87-/m0/s1
• InChIKey: OKSXGBIHLCGEPT-WUYWKQEUSA-N
• XLogP: 2.02
• TPSA: 546.63 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.39
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

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,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide (CID 163839539) is (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide is CCCNCCOC(C)C(=O)NC(=O)CC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(C)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](NC(=O)[C@@H]3NC1=O)C1=CC=C(O)C(C1)C1=C(O)C[C@@H](O)C=C1[C@@H](C(=O)NC1CC3CCC4CC3CC1C4)NC2=O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide?

The InChIKey is OKSXGBIHLCGEPT-WUYWKQEUSA-N. The full InChI is InChI=1S/C87H116ClN11O25/c1-9-20-91-21-22-118-40(6)78(110)94-63(104)19-15-53-79(111)95-67-48-31-60(120-58-17-13-44(24-38(58)4)71(105)69(84(116)92-53)98-80(112)55(90-8)23-37(2)3)75(124-86-76(74(108)73(107)62(36-100)122-86)123-64-35-87(7,89)77(109)39(5)119-64)61(32-48)121-59-18-14-45(29-52(59)88)72(106)70-85(117)97-68(83(115)93-54-30-42-11-10-41-25-46(42)27-47(54)26-41)51-33-49(101)34-57(103)65(51)50-28-43(12-16-56(50)102)66(81(113)99-70)96-82(67)114/h12-14,16-18,24,29,31-33,37,39-42,46-47,49-50,53-55,62,64,66-74,76-77,86,90-91,100-103,105-109H,9-11,15,19-23,25-28,30,34-36,89H2,1-8H3,(H,92,116)(H,93,115)(H,95,111)(H,96,114)(H,97,117)(H,98,112)(H,99,113)(H,94,104,110)/t39-,40?,41?,42?,46?,47?,49-,50?,53-,54?,55+,62+,64-,66+,67+,68-,69+,70-,71+,72+,73+,74-,76+,77+,86-,87-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide has a molecular weight of 1751.39 g/mol, XLogP of 2.02, 22 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,37R,40S)-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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-22-[3-oxo-3-[2-[2-(propylamino)ethoxy]propanoylamino]propyl]-N-(2-tricyclo[5.3.1.04,9]undecanyl)-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),14,16,29,31,34,38,46,49-tridecaene-40-carboxamide is sourced from PubChem (CID 163839539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).