(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid

C159H178Cl4N12O54 — CID 159766553

About (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 159766553) has the molecular formula C159H178Cl4N12O54 and a molecular weight of 3263.01 g/mol. Its IUPAC name is (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 159766553
• Molecular Formula: C159H178Cl4N12O54
• Molecular Weight: 3263.01 g/mol
• Exact Mass: 3259.03
• IUPAC Name: (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CC[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)CC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCC(OCc3ccccc3)C(=O)O)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)CC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCC(OCc3ccccc3)C(=O)OC)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C80H90Cl2N6O27.C79H88Cl2N6O27/c1-7-37(19-34(2)3)73(101)87-64-51(93)23-42(26-59(83)95)74(102)85-62-41-24-55(111-53-17-14-39(66(64)96)21-47(53)81)70(115-79-71(69(99)68(98)58(32-89)113-79)114-60-30-80(5,72(100)35(4)110-60)84-31-57(78(107)108-6)109-33-36-11-9-8-10-12-36)56(25-41)112-54-18-15-40(22-48(54)82)67(97)65-76(104)86-63(77(105)106)46-27-43(90)28-50(92)61(46)45-20-38(13-16-49(45)91)44(29-52(62)94)75(103)88-65;1-6-36(18-33(2)3)72(100)86-63-50(92)22-41(25-58(82)94)73(101)84-61-40-23-54(110-52-16-13-38(65(63)95)20-46(52)80)69(114-78-70(68(98)67(97)57(31-88)112-78)113-59-29-79(5,71(99)34(4)109-59)83-30-56(76(104)105)108-32-35-10-8-7-9-11-35)55(24-40)111-53-17-14-39(21-47(53)81)66(96)64-75(103)85-62(77(106)107)45-26-42(89)27-49(91)60(45)44-19-37(12-15-48(44)90)43(28-51(61)93)74(102)87-64/h8-18,20-22,24-25,27-28,34-35,37,42,44,57-58,60,62-69,71-72,79,84,89-92,96-100H,7,19,23,26,29-33H2,1-6H3,(H2,83,95)(H,85,102)(H,86,104)(H,87,101)(H,88,103)(H,105,106);7-17,19-21,23-24,26-27,33-34,36,41,43,56-57,59,61-68,70-71,78,83,88-91,95-99H,6,18,22,25,28-32H2,1-5H3,(H2,82,94)(H,84,101)(H,85,103)(H,86,100)(H,87,102)(H,104,105)(H,106,107)/t35?,37-,42+,44?,57?,58?,60?,62-,63-,64?,65+,66-,67-,68?,69?,71?,72?,79?,80?;34?,36-,41+,43?,56?,57?,59?,61-,62-,63?,64+,65-,66-,67?,68?,70?,71?,78?,79?/m11/s1
• InChIKey: NFOQEUPBECJRHK-UHONDKFESA-N
• XLogP: 9.73
• TPSA: 1042.88 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 53
• Rotatable Bonds: 40
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3263.01
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 159766553) is (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid is CC[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)CC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCC(OCc3ccccc3)C(=O)O)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)CC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCC(OCc3ccccc3)C(=O)OC)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is NFOQEUPBECJRHK-UHONDKFESA-N. The full InChI is InChI=1S/C80H90Cl2N6O27.C79H88Cl2N6O27/c1-7-37(19-34(2)3)73(101)87-64-51(93)23-42(26-59(83)95)74(102)85-62-41-24-55(111-53-17-14-39(66(64)96)21-47(53)81)70(115-79-71(69(99)68(98)58(32-89)113-79)114-60-30-80(5,72(100)35(4)110-60)84-31-57(78(107)108-6)109-33-36-11-9-8-10-12-36)56(25-41)112-54-18-15-40(22-48(54)82)67(97)65-76(104)86-63(77(105)106)46-27-43(90)28-50(92)61(46)45-20-38(13-16-49(45)91)44(29-52(62)94)75(103)88-65;1-6-36(18-33(2)3)72(100)86-63-50(92)22-41(25-58(82)94)73(101)84-61-40-23-54(110-52-16-13-38(65(63)95)20-46(52)80)69(114-78-70(68(98)67(97)57(31-88)112-78)113-59-29-79(5,71(99)34(4)109-59)83-30-56(76(104)105)108-32-35-10-8-7-9-11-35)55(24-40)111-53-17-14-39(21-47(53)81)66(96)64-75(103)85-62(77(106)107)45-26-42(89)27-49(91)60(45)44-19-37(12-15-48(44)90)43(28-51(61)93)74(102)87-64/h8-18,20-22,24-25,27-28,34-35,37,42,44,57-58,60,62-69,71-72,79,84,89-92,96-100H,7,19,23,26,29-33H2,1-6H3,(H2,83,95)(H,85,102)(H,86,104)(H,87,101)(H,88,103)(H,105,106);7-17,19-21,23-24,26-27,33-34,36,41,43,56-57,59,61-68,70-71,78,83,88-91,95-99H,6,18,22,25,28-32H2,1-5H3,(H2,82,94)(H,84,101)(H,85,103)(H,86,100)(H,87,102)(H,104,105)(H,106,107)/t35?,37-,42+,44?,57?,58?,60?,62-,63-,64?,65+,66-,67-,68?,69?,71?,72?,79?,80?;34?,36-,41+,43?,56?,57?,59?,61-,62-,63?,64+,65-,66-,67?,68?,70?,71?,78?,79?/m11/s1.

What are the key properties of (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 3263.01 g/mol, XLogP of 9.73, 40 rotatable bonds, 33 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-48-[3-[4-[(2-carboxy-2-phenylmethoxyethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,22S,25R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4-[(3-methoxy-3-oxo-2-phenylmethoxypropyl)amino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 159766553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).