(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide

C70H82Cl2N6O22S — CID 157092200

About (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide

(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide (PubChem CID 157092200) has the molecular formula C70H82Cl2N6O22S and a molecular weight of 1462.42 g/mol. Its IUPAC name is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide
• PubChem CID: 157092200
• Molecular Formula: C70H82Cl2N6O22S
• Molecular Weight: 1462.42 g/mol
• Exact Mass: 1460.46
• IUPAC Name: (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide
• SMILES: COc1cc(CO)cc2c1-c1cc(ccc1O)[C@@H]1CC(=S)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](C)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3OC(CO)C(O)[C@H](O)[C@H]3O[C@H]3CC(C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](CC1=O)C(=O)N[C@@H]2CO
• InChI: InChI=1S/C70H82Cl2N6O22S/c1-28(2)13-29(3)65(90)78-57-59(86)34-9-12-47(41(72)18-34)97-50-20-35-19-49(62(50)100-69-63(61(88)60(87)51(27-81)98-69)99-54-24-70(5,74)64(89)30(4)95-54)96-46-11-8-33(17-40(46)71)58(85)39-21-45(83)36(22-52(101)56(35)77-67(92)42(23-53(73)84)75-68(57)93)32-7-10-44(82)38(16-32)55-37(43(26-80)76-66(39)91)14-31(25-79)15-48(55)94-6/h7-12,14-20,28-30,36,39,42-43,51,54,56-61,63-64,69,79-82,85-89H,13,21-27,74H2,1-6H3,(H2,73,84)(H,75,93)(H,76,91)(H,77,92)(H,78,90)/t29-,30+,36+,39+,42+,43-,51?,54+,56-,57-,58-,59-,60?,61+,63-,64-,69+,70?/m1/s1
• InChIKey: AEUGHTLTVFBEEJ-BQBHAOSLSA-N
• XLogP: 3.93
• TPSA: 449.26 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.42
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The IUPAC name of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide (CID 157092200) is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide is COc1cc(CO)cc2c1-c1cc(ccc1O)[C@@H]1CC(=S)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](C)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3OC(CO)C(O)[C@H](O)[C@H]3O[C@H]3CC(C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](CC1=O)C(=O)N[C@@H]2CO.

What is the InChIKey of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The InChIKey is AEUGHTLTVFBEEJ-BQBHAOSLSA-N. The full InChI is InChI=1S/C70H82Cl2N6O22S/c1-28(2)13-29(3)65(90)78-57-59(86)34-9-12-47(41(72)18-34)97-50-20-35-19-49(62(50)100-69-63(61(88)60(87)51(27-81)98-69)99-54-24-70(5,74)64(89)30(4)95-54)96-46-11-8-33(17-40(46)71)58(85)39-21-45(83)36(22-52(101)56(35)77-67(92)42(23-53(73)84)75-68(57)93)32-7-10-44(82)38(16-32)55-37(43(26-80)76-66(39)91)14-31(25-79)15-48(55)94-6/h7-12,14-20,28-30,36,39,42-43,51,54,56-61,63-64,69,79-82,85-89H,13,21-27,74H2,1-6H3,(H2,73,84)(H,75,93)(H,76,91)(H,77,92)(H,78,90)/t29-,30+,36+,39+,42+,43-,51?,54+,56-,57-,58-,59-,60?,61+,63-,64-,69+,70?/m1/s1.

What are the key properties of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide?

(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide has a molecular weight of 1462.42 g/mol, XLogP of 3.93, 14 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-48-[(2S,3R,4S)-3-[(2S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32-trihydroxy-37,40-bis(hydroxymethyl)-35-methoxy-20,23,42,44-tetraoxo-26-sulfanylidene-7,13-dioxa-21,24,41-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-pentadecaen-19-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 157092200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).