(13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid

C81H92Cl3N9O24 — CID 91531585

About (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid

(13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid (PubChem CID 91531585) has the molecular formula C81H92Cl3N9O24 and a molecular weight of 1682.02 g/mol. Its IUPAC name is (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid
• PubChem CID: 91531585
• Molecular Formula: C81H92Cl3N9O24
• Molecular Weight: 1682.02 g/mol
• Exact Mass: 1679.53
• IUPAC Name: (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid
• SMILES: CNC(=O)C1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cccc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@@H](O)CC(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc1ccc2O
• InChI: InChI=1S/C81H92Cl3N9O24/c1-36(2)25-51(86-6)75(106)93-67-68(101)44-19-24-57(50(84)28-44)114-59-10-8-9-58(71(59)117-80-72(70(103)69(102)60(35-94)115-80)116-63-33-81(5,73(104)38(4)112-63)88-34-39-11-13-40(14-12-39)41-15-20-45(82)21-16-41)113-56-23-18-42(27-49(56)83)54(97)32-62(100)91-66(79(110)111)48-29-46(95)30-55(98)64(48)47-26-43(17-22-53(47)96)65(77(108)87-7)92-74(105)37(3)89-76(107)52(31-61(85)99)90-78(67)109/h8-24,26-30,36-38,51-52,54,60,63,65-70,72-73,80,86,88,94-98,101-104H,25,31-35H2,1-7H3,(H2,85,99)(H,87,108)(H,89,107)(H,90,109)(H,91,100)(H,92,105)(H,93,106)(H,110,111)/t37-,38?,51-,52+,54+,60?,63?,65?,66-,67-,68-,69?,70?,72?,73?,80?,81?/m1/s1
• InChIKey: GJMQWFHHDGTVHQ-MDWYMYLNSA-N
• XLogP: 5.23
• TPSA: 516.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid?

The IUPAC name of (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid (CID 91531585) is (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid.

What is the SMILES notation for (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid?

The canonical SMILES for (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid is CNC(=O)C1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cccc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@@H](O)CC(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc1ccc2O.

What is the InChIKey of (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid?

The InChIKey is GJMQWFHHDGTVHQ-MDWYMYLNSA-N. The full InChI is InChI=1S/C81H92Cl3N9O24/c1-36(2)25-51(86-6)75(106)93-67-68(101)44-19-24-57(50(84)28-44)114-59-10-8-9-58(71(59)117-80-72(70(103)69(102)60(35-94)115-80)116-63-33-81(5,73(104)38(4)112-63)88-34-39-11-13-40(14-12-39)41-15-20-45(82)21-16-41)113-56-23-18-42(27-49(56)83)54(97)32-62(100)91-66(79(110)111)48-29-46(95)30-55(98)64(48)47-26-43(17-22-53(47)96)65(77(108)87-7)92-74(105)37(3)89-76(107)52(31-61(85)99)90-78(67)109/h8-24,26-30,36-38,51-52,54,60,63,65-70,72-73,80,86,88,94-98,101-104H,25,31-35H2,1-7H3,(H2,85,99)(H,87,108)(H,89,107)(H,90,109)(H,91,100)(H,92,105)(H,93,106)(H,110,111)/t37-,38?,51-,52+,54+,60?,63?,65?,66-,67-,68-,69?,70?,72?,73?,80?,81?/m1/s1.

What are the key properties of (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid?

(13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid has a molecular weight of 1682.02 g/mol, XLogP of 5.23, 18 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R,32R,35S,38R,39R)-35-(2-amino-2-oxoethyl)-10,42-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,20,22,25,39-pentahydroxy-32-methyl-29-(methylcarbamoyl)-38-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17-carboxylic acid is sourced from PubChem (CID 91531585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).