(1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C83H101Cl2N11O28 — CID 140556679

About (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 140556679) has the molecular formula C83H101Cl2N11O28 and a molecular weight of 1771.68 g/mol. Its IUPAC name is (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 140556679
• Molecular Formula: C83H101Cl2N11O28
• Molecular Weight: 1771.68 g/mol
• Exact Mass: 1769.62
• IUPAC Name: (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCN(CCNC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)[C@@H]3NC(=O)C(NC(=O)[C@@H]5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC3=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)c1cccc(C)c1
• InChI: InChI=1S/C83H101Cl2N11O28/c1-8-96(40-11-9-10-34(4)21-40)19-18-89-31-54-65(103)66(104)68(106)81(120-54)124-72-55(32-97)121-82(69(107)67(72)105)123-71-52-25-39-26-53(71)119-51-17-14-38(24-45(51)85)70(122-57-30-83(6,87)73(108)35(5)117-57)63-79(114)93-61(80(115)116)43-27-41(98)28-49(100)58(43)42-22-36(12-15-48(42)99)59(76(111)95-63)92-77(112)60(39)91-75(110)47(29-56(86)101)90-78(113)62(94-74(109)46(88-7)20-33(2)3)64(102)37-13-16-50(118-52)44(84)23-37/h9-17,21-28,33,35,46-47,54-55,57,59-70,72-73,81-82,88-89,97-100,102-108H,8,18-20,29-32,87H2,1-7H3,(H2,86,101)(H,90,113)(H,91,110)(H,92,112)(H,93,114)(H,94,109)(H,95,111)(H,115,116)/t35-,46+,47?,54+,55+,57-,59?,60+,61?,62?,63-,64+,65-,66-,67+,68+,69+,70+,72+,73-,81-,82-,83-/m0/s1
• InChIKey: OCNAGNKKCBAQGU-WSMLWOPDSA-N
• XLogP: 0.36
• TPSA: 604.68 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.68
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 140556679) is (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),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,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CCN(CCNC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)[C@@H]3NC(=O)C(NC(=O)[C@@H]5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC3=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)c1cccc(C)c1.

What is the InChIKey of (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is OCNAGNKKCBAQGU-WSMLWOPDSA-N. The full InChI is InChI=1S/C83H101Cl2N11O28/c1-8-96(40-11-9-10-34(4)21-40)19-18-89-31-54-65(103)66(104)68(106)81(120-54)124-72-55(32-97)121-82(69(107)67(72)105)123-71-52-25-39-26-53(71)119-51-17-14-38(24-45(51)85)70(122-57-30-83(6,87)73(108)35(5)117-57)63-79(114)93-61(80(115)116)43-27-41(98)28-49(100)58(43)42-22-36(12-15-48(42)99)59(76(111)95-63)92-77(112)60(39)91-75(110)47(29-56(86)101)90-78(113)62(94-74(109)46(88-7)20-33(2)3)64(102)37-13-16-50(118-52)44(84)23-37/h9-17,21-28,33,35,46-47,54-55,57,59-70,72-73,81-82,88-89,97-100,102-108H,8,18-20,29-32,87H2,1-7H3,(H2,86,101)(H,90,113)(H,91,110)(H,92,112)(H,93,114)(H,94,109)(H,95,111)(H,115,116)/t35-,46+,47?,54+,55+,57-,59?,60+,61?,62?,63-,64+,65-,66-,67+,68+,69+,70+,72+,73-,81-,82-,83-/m0/s1.

What are the key properties of (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1771.68 g/mol, XLogP of 0.36, 22 rotatable bonds, 22 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,25R)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[2-(N-ethyl-3-methylanilino)ethylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 140556679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).