N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C85H145NO36 — CID 78075604

About N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 78075604) has the molecular formula C85H145NO36 and a molecular weight of 1757.07 g/mol. Its IUPAC name is N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 78075604
• Molecular Formula: C85H145NO36
• Molecular Weight: 1757.07 g/mol
• Exact Mass: 1755.95
• IUPAC Name: N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCC(OC1CCC(OC2CCC(O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1CC=CC=CC(O)CC(O)C(C)C(O)CC(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(OC3OC(C)C(O)C(OC4CC(O)C(O)C(C)O4)C3OC3OC(C)C(O)C(O)C3O)C(C)CCC(O)CC(O)CC=CC=CC(=O)O1)O2
• InChI: InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)
• InChIKey: NZFSPTVIJKCDEB-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 579.99 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.07
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 78075604) is N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCC(OC1CCC(OC2CCC(O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1CC=CC=CC(O)CC(O)C(C)C(O)CC(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(OC3OC(C)C(O)C(OC4CC(O)C(O)C(C)O4)C3OC3OC(C)C(O)C(O)C3O)C(C)CCC(O)CC(O)CC=CC=CC(=O)O1)O2.

What is the InChIKey of N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is NZFSPTVIJKCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88).

What are the key properties of N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1757.07 g/mol, XLogP of -1.33, 21 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[15-[3,5-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 78075604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).