N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide

C34H56N2O24 — CID 156616053

About N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide

N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide (PubChem CID 156616053) has the molecular formula C34H56N2O24 and a molecular weight of 876.81 g/mol. Its IUPAC name is N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide
• PubChem CID: 156616053
• Molecular Formula: C34H56N2O24
• Molecular Weight: 876.81 g/mol
• Exact Mass: 876.32
• IUPAC Name: N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H]2O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H](CO)O2)O[C@@H]4CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3NC(C)=O
• InChI: InChI=1S/C34H56N2O24/c1-8-17(42)21(46)24(49)33(52-8)60-29-25(50)34-56-14(7-51-32-23(48)22(47)18(43)11(4-37)55-32)26(29)57-30-15(35-9(2)40)27(19(44)12(5-38)53-30)58-31-16(36-10(3)41)28(59-34)20(45)13(6-39)54-31/h8,11-34,37-39,42-50H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1
• InChIKey: OBCXMODUPMGXIC-ARTSVCSJSA-N
• XLogP: -9.56
• TPSA: 393.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.81
LogP ≤ 5	-9.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide?

The IUPAC name of N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide (CID 156616053) is N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide.

What is the SMILES notation for N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide?

The canonical SMILES for N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide is CC(=O)N[C@H]1[C@H]2O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H](CO)O2)O[C@@H]4CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3NC(C)=O.

What is the InChIKey of N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide?

The InChIKey is OBCXMODUPMGXIC-ARTSVCSJSA-N. The full InChI is InChI=1S/C34H56N2O24/c1-8-17(42)21(46)24(49)33(52-8)60-29-25(50)34-56-14(7-51-32-23(48)22(47)18(43)11(4-37)55-32)26(29)57-30-15(35-9(2)40)27(19(44)12(5-38)53-30)58-31-16(36-10(3)41)28(59-34)20(45)13(6-39)54-31/h8,11-34,37-39,42-50H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1.

What are the key properties of N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide?

N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide has a molecular weight of 876.81 g/mol, XLogP of -9.56, 10 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,5R,6R,7R,9S,11R,12R,13R,15S,17R,18R,19R,20R,21R)-20-acetamido-6,12,19-trihydroxy-5,11-bis(hydroxymethyl)-17-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,16-hexaoxatetracyclo[13.2.2.13,7.19,13]henicosan-21-yl]acetamide is sourced from PubChem (CID 156616053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).