(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C94H123Cl2N11O33P2 — CID 59310795

About (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 59310795) has the molecular formula C94H123Cl2N11O33P2 and a molecular weight of 2067.92 g/mol. Its IUPAC name is (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 59310795
• Molecular Formula: C94H123Cl2N11O33P2
• Molecular Weight: 2067.92 g/mol
• Exact Mass: 2065.71
• IUPAC Name: (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c5cc(O)c(CN(CC=O)CCC(=O)c6ccc(OCCCC(P(=O)(O)O)P(=O)(O)O)cc6)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CO)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C94H123Cl2N11O33P2/c1-7-8-9-10-11-12-13-14-28-99-29-30-100-94(5)43-70(135-47(4)85(94)119)139-84-82(118)81(117)68(45-109)138-93(84)140-83-66-39-52-40-67(83)137-65-26-21-51(38-58(65)96)79(115)77-91(125)104-75(92(126)127)55-41-63(112)56(44-107(32-33-108)31-27-61(110)48-17-22-53(23-18-48)134-34-15-16-71(141(128,129)130)142(131,132)133)80(116)72(55)54-36-49(19-24-62(54)111)73(88(122)106-77)103-89(123)74(52)102-87(121)60(42-69(97)113)101-90(124)76(105-86(120)59(98-6)35-46(2)3)78(114)50-20-25-64(136-66)57(95)37-50/h17-26,33,36-41,46-47,59-60,68,70-71,73-79,81-82,84-85,93,98-100,109,111-112,114-119H,7-16,27-32,34-35,42-45H2,1-6H3,(H2,97,113)(H,101,124)(H,102,121)(H,103,123)(H,104,125)(H,105,120)(H,106,122)(H,126,127)(H2,128,129,130)(H2,131,132,133)/t47?,59?,60?,68?,70?,73?,74?,75-,76?,77?,78+,79-,81?,82?,84?,85?,93?,94?/m1/s1
• InChIKey: NCJUSWRFFHWOOL-XWTOUPKNSA-N
• XLogP: 4.58
• TPSA: 690.20 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.92
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 59310795) is (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c5cc(O)c(CN(CC=O)CCC(=O)c6ccc(OCCCC(P(=O)(O)O)P(=O)(O)O)cc6)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CO)C(O)C2O)OC(C)C1O.

What is the InChIKey of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is NCJUSWRFFHWOOL-XWTOUPKNSA-N. The full InChI is InChI=1S/C94H123Cl2N11O33P2/c1-7-8-9-10-11-12-13-14-28-99-29-30-100-94(5)43-70(135-47(4)85(94)119)139-84-82(118)81(117)68(45-109)138-93(84)140-83-66-39-52-40-67(83)137-65-26-21-51(38-58(65)96)79(115)77-91(125)104-75(92(126)127)55-41-63(112)56(44-107(32-33-108)31-27-61(110)48-17-22-53(23-18-48)134-34-15-16-71(141(128,129)130)142(131,132)133)80(116)72(55)54-36-49(19-24-62(54)111)73(88(122)106-77)103-89(123)74(52)102-87(121)60(42-69(97)113)101-90(124)76(105-86(120)59(98-6)35-46(2)3)78(114)50-20-25-64(136-66)57(95)37-50/h17-26,33,36-41,46-47,59-60,68,70-71,73-79,81-82,84-85,93,98-100,109,111-112,114-119H,7-16,27-32,34-35,42-45H2,1-6H3,(H2,97,113)(H,101,124)(H,102,121)(H,103,123)(H,104,125)(H,105,120)(H,106,122)(H,126,127)(H2,128,129,130)(H2,131,132,133)/t47?,59?,60?,68?,70?,73?,74?,75-,76?,77?,78+,79-,81?,82?,84?,85?,93?,94?/m1/s1.

What are the key properties of (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 2067.92 g/mol, XLogP of 4.58, 41 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[[3-[4-(4,4-diphosphonobutoxy)phenyl]-3-oxopropyl]-(2-oxoethyl)amino]methyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 59310795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).