(1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C95H132Cl2N12O35 — CID 146950974

About (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 146950974) has the molecular formula C95H132Cl2N12O35 and a molecular weight of 2073.06 g/mol. Its IUPAC name is (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 146950974
• Molecular Formula: C95H132Cl2N12O35
• Molecular Weight: 2073.06 g/mol
• Exact Mass: 2070.83
• IUPAC Name: (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCCCCCNCCNC1(C[C@@H](O)O[C@@H]2C(O)C(O)[C@@H](CO)O[C@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)N[C@H]4C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]5OC(CCO)[C@H](O)[C@H](O)C5O)[C@H](O)CO)c(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)C[C@@H](C)[C@H]1O
• InChI: InChI=1S/C95H132Cl2N12O35/c1-6-7-8-9-10-11-12-13-22-100-25-26-103-95(36-42(4)84(95)128)37-64(117)142-83-77(124)75(122)62(40-112)141-94(83)144-82-60-32-46-33-61(82)139-58-20-17-45(31-51(58)97)72(119)70-90(134)107-68(92(136)137)48-34-55(114)49(38-101-23-14-24-102-91(135)79(126)78(125)81(56(115)39-111)143-93-80(127)76(123)74(121)59(140-93)21-27-110)73(120)65(48)47-29-43(15-18-54(47)113)66(87(131)109-70)106-88(132)67(46)105-86(130)53(35-63(98)116)104-89(133)69(108-85(129)52(99-5)28-41(2)3)71(118)44-16-19-57(138-60)50(96)30-44/h15-20,29-34,41-42,52-53,56,59,62,64,66-72,74-81,83-84,93-94,99-101,103,110-115,117-128H,6-14,21-28,35-40H2,1-5H3,(H2,98,116)(H,102,135)(H,104,133)(H,105,130)(H,106,132)(H,107,134)(H,108,129)(H,109,131)(H,136,137)/t42-,52-,53?,56-,59?,62-,64+,66+,67-,68+,69-,70+,71-,72-,74+,75?,76+,77?,78-,79-,80?,81-,83-,84-,93+,94+,95?/m1/s1
• InChIKey: AISKLLSBRAKZBS-YTFDMANESA-N
• XLogP: -2.69
• TPSA: 760.96 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 38
• Rotatable Bonds: 43
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.06
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 146950974) is (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCCCCCNCCNC1(C[C@@H](O)O[C@@H]2C(O)C(O)[C@@H](CO)O[C@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)N[C@H]4C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]5OC(CCO)[C@H](O)[C@H](O)C5O)[C@H](O)CO)c(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)C[C@@H](C)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is AISKLLSBRAKZBS-YTFDMANESA-N. The full InChI is InChI=1S/C95H132Cl2N12O35/c1-6-7-8-9-10-11-12-13-22-100-25-26-103-95(36-42(4)84(95)128)37-64(117)142-83-77(124)75(122)62(40-112)141-94(83)144-82-60-32-46-33-61(82)139-58-20-17-45(31-51(58)97)72(119)70-90(134)107-68(92(136)137)48-34-55(114)49(38-101-23-14-24-102-91(135)79(126)78(125)81(56(115)39-111)143-93-80(127)76(123)74(121)59(140-93)21-27-110)73(120)65(48)47-29-43(15-18-54(47)113)66(87(131)109-70)106-88(132)67(46)105-86(130)53(35-63(98)116)104-89(133)69(108-85(129)52(99-5)28-41(2)3)71(118)44-16-19-57(138-60)50(96)30-44/h15-20,29-34,41-42,52-53,56,59,62,64,66-72,74-81,83-84,93-94,99-101,103,110-115,117-128H,6-14,21-28,35-40H2,1-5H3,(H2,98,116)(H,102,135)(H,104,133)(H,105,130)(H,106,132)(H,107,134)(H,108,129)(H,109,131)(H,136,137)/t42-,52-,53?,56-,59?,62-,64+,66+,67-,68+,69-,70+,71-,72-,74+,75?,76+,77?,78-,79-,80?,81-,83-,84-,93+,94+,95?/m1/s1.

What are the key properties of (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 2073.06 g/mol, XLogP of -2.69, 43 rotatable bonds, 31 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1S)-2-[(2R,3R)-1-[2-(decylamino)ethylamino]-2-hydroxy-3-methylcyclobutyl]-1-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 146950974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).