(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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide

C91H105Cl2F3N12O31 — CID 140556704

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide

(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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide (PubChem CID 140556704) has the molecular formula C91H105Cl2F3N12O31 and a molecular weight of 1990.79 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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide.

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide
• PubChem CID: 140556704
• Molecular Formula: C91H105Cl2F3N12O31
• Molecular Weight: 1990.79 g/mol
• Exact Mass: 1988.63
• 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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)NC(C(=O)N(CCO)CCO)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCc4cccc(NC(=O)c5cccc(OC(F)(F)F)c5)c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C91H105Cl2F3N12O31/c1-37(2)22-52(99-5)81(124)106-68-70(116)41-13-16-56(50(92)26-41)132-58-28-44-29-59(77(58)137-89-75(121)73(119)78(61(36-111)135-89)138-88-74(120)72(118)71(117)60(134-88)35-100-34-39-8-6-10-45(23-39)101-80(123)43-9-7-11-47(24-43)139-91(94,95)96)133-57-17-14-42(27-51(57)93)76(136-63-33-90(4,98)79(122)38(3)131-63)69-86(129)105-67(87(130)108(18-20-109)19-21-110)49-30-46(112)31-55(114)64(49)48-25-40(12-15-54(48)113)65(83(126)107-69)104-84(127)66(44)103-82(125)53(32-62(97)115)102-85(68)128/h6-17,23-31,37-38,52-53,60-61,63,65-76,78-79,88-89,99-100,109-114,116-122H,18-22,32-36,98H2,1-5H3,(H2,97,115)(H,101,123)(H,102,128)(H,103,125)(H,104,127)(H,105,129)(H,106,124)(H,107,126)/t38-,52+,53?,60+,61+,63-,65?,66+,67?,68?,69-,70+,71-,72-,73+,74+,75+,76+,78+,79-,88-,89-,90-/m0/s1
• InChIKey: TUBLHWGOTSALQJ-GZQFYQCTSA-N
• XLogP: 0.61
• TPSA: 663.24 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.79
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	34

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide?

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide (CID 140556704) 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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide.

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide?

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide is CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)NC(C(=O)N(CCO)CCO)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCc4cccc(NC(=O)c5cccc(OC(F)(F)F)c5)c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide?

The InChIKey is TUBLHWGOTSALQJ-GZQFYQCTSA-N. The full InChI is InChI=1S/C91H105Cl2F3N12O31/c1-37(2)22-52(99-5)81(124)106-68-70(116)41-13-16-56(50(92)26-41)132-58-28-44-29-59(77(58)137-89-75(121)73(119)78(61(36-111)135-89)138-88-74(120)72(118)71(117)60(134-88)35-100-34-39-8-6-10-45(23-39)101-80(123)43-9-7-11-47(24-43)139-91(94,95)96)133-57-17-14-42(27-51(57)93)76(136-63-33-90(4,98)79(122)38(3)131-63)69-86(129)105-67(87(130)108(18-20-109)19-21-110)49-30-46(112)31-55(114)64(49)48-25-40(12-15-54(48)113)65(83(126)107-69)104-84(127)66(44)103-82(125)53(32-62(97)115)102-85(68)128/h6-17,23-31,37-38,52-53,60-61,63,65-76,78-79,88-89,99-100,109-114,116-122H,18-22,32-36,98H2,1-5H3,(H2,97,115)(H,101,123)(H,102,128)(H,103,125)(H,104,127)(H,105,129)(H,106,124)(H,107,126)/t38-,52+,53?,60+,61+,63-,65?,66+,67?,68?,69-,70+,71-,72-,73+,74+,75+,76+,78+,79-,88-,89-,90-/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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide?

(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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide has a molecular weight of 1990.79 g/mol, XLogP of 0.61, 26 rotatable bonds, 24 hydrogen bond donors, and 34 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)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-N,N-bis(2-hydroxyethyl)-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-carboxamide is sourced from PubChem (CID 140556704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).