(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid

C68H70ClN9O26 — CID 88985929

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid (PubChem CID 88985929) has the molecular formula C68H70ClN9O26 and a molecular weight of 1464.80 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid
• PubChem CID: 88985929
• Molecular Formula: C68H70ClN9O26
• Molecular Weight: 1464.80 g/mol
• Exact Mass: 1463.41
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid
• SMILES: Cc1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C68H70ClN9O26/c1-26(2)15-39(77(4)68(97)100-25-28-5-10-33(11-6-28)78(98)99)61(90)75-52-54(84)30-8-13-42(27(3)16-30)101-44-19-32-20-45(59(44)104-67-58(88)57(87)56(86)46(24-79)103-67)102-43-14-9-31(18-37(43)69)55(85)53-65(94)74-51(66(95)96)36-21-34(80)22-41(82)48(36)35-17-29(7-12-40(35)81)49(62(91)76-53)73-63(92)50(32)72-60(89)38(23-47(70)83)71-64(52)93/h5-14,16-22,26,38-39,46,49-58,67,79-82,84-88H,15,23-25H2,1-4H3,(H2,70,83)(H,71,93)(H,72,89)(H,73,92)(H,74,94)(H,75,90)(H,76,91)(H,95,96)/t38-,39+,46+,49+,50+,51-,52+,53-,54+,55+,56+,57-,58+,67-/m0/s1
• InChIKey: FIQUWNWKGLGOSM-YIYKAKGASA-N
• XLogP: 1.48
• TPSA: 546.66 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.80
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid (CID 88985929) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid is Cc1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid?

The InChIKey is FIQUWNWKGLGOSM-YIYKAKGASA-N. The full InChI is InChI=1S/C68H70ClN9O26/c1-26(2)15-39(77(4)68(97)100-25-28-5-10-33(11-6-28)78(98)99)61(90)75-52-54(84)30-8-13-42(27(3)16-30)101-44-19-32-20-45(59(44)104-67-58(88)57(87)56(86)46(24-79)103-67)102-43-14-9-31(18-37(43)69)55(85)53-65(94)74-51(66(95)96)36-21-34(80)22-41(82)48(36)35-17-29(7-12-40(35)81)49(62(91)76-53)73-63(92)50(32)72-60(89)38(23-47(70)83)71-64(52)93/h5-14,16-22,26,38-39,46,49-58,67,79-82,84-88H,15,23-25H2,1-4H3,(H2,70,83)(H,71,93)(H,72,89)(H,73,92)(H,74,94)(H,75,90)(H,76,91)(H,95,96)/t38-,39+,46+,49+,50+,51-,52+,53-,54+,55+,56+,57-,58+,67-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid has a molecular weight of 1464.80 g/mol, XLogP of 1.48, 14 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylic acid is sourced from PubChem (CID 88985929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).