(1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid

C78H94ClN7O28 — CID 160976502

About (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid

(1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid (PubChem CID 160976502) has the molecular formula C78H94ClN7O28 and a molecular weight of 1613.08 g/mol. Its IUPAC name is (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid
• PubChem CID: 160976502
• Molecular Formula: C78H94ClN7O28
• Molecular Weight: 1613.08 g/mol
• Exact Mass: 1611.58
• IUPAC Name: (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C78H94ClN7O28/c1-32(2)20-45(86(11)75(106)114-77(7,8)9)70(101)83-59-48(91)23-38(26-54(80)93)68(99)81-57-37-24-51(66(112-73-64(97)63(96)62(95)53(31-87)110-73)52(25-37)109-50-19-15-36(61(59)94)22-44(50)79)108-40-16-12-34(13-17-40)65(111-55-30-78(10,67(98)33(3)107-55)85-74(105)113-76(4,5)6)60-71(102)82-58(72(103)104)43-27-39(88)28-47(90)56(43)42-21-35(14-18-46(42)89)41(29-49(57)92)69(100)84-60/h12-19,21-22,24-25,27-28,32-33,38,41,45,53,55,57-65,67,73,87-90,94-98H,20,23,26,29-31H2,1-11H3,(H2,80,93)(H,81,99)(H,82,102)(H,83,101)(H,84,100)(H,85,105)(H,103,104)/t33?,38-,41+,45+,53?,55?,57+,58-,59-,60+,61+,62?,63?,64?,65+,67?,73?,78?/m0/s1
• InChIKey: SYYCSQPEERRHFP-UQSVZQPRSA-N
• XLogP: 4.64
• TPSA: 536.25 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.08
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid?

The IUPAC name of (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid (CID 160976502) is (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid is CC(C)C[C@H](C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid?

The InChIKey is SYYCSQPEERRHFP-UQSVZQPRSA-N. The full InChI is InChI=1S/C78H94ClN7O28/c1-32(2)20-45(86(11)75(106)114-77(7,8)9)70(101)83-59-48(91)23-38(26-54(80)93)68(99)81-57-37-24-51(66(112-73-64(97)63(96)62(95)53(31-87)110-73)52(25-37)109-50-19-15-36(61(59)94)22-44(50)79)108-40-16-12-34(13-17-40)65(111-55-30-78(10,67(98)33(3)107-55)85-74(105)113-76(4,5)6)60-71(102)82-58(72(103)104)43-27-39(88)28-47(90)56(43)42-21-35(14-18-46(42)89)41(29-49(57)92)69(100)84-60/h12-19,21-22,24-25,27-28,32-33,38,41,45,53,55,57-65,67,73,87-90,94-98H,20,23,26,29-31H2,1-11H3,(H2,80,93)(H,81,99)(H,82,102)(H,83,101)(H,84,100)(H,85,105)(H,103,104)/t33?,38-,41+,45+,53?,55?,57+,58-,59-,60+,61+,62?,63?,64?,65+,67?,73?,78?/m0/s1.

What are the key properties of (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid?

(1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid has a molecular weight of 1613.08 g/mol, XLogP of 4.64, 14 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 160976502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).