(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid

C47H59F3N6O16 — CID 11480156

About (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid

(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid (PubChem CID 11480156) has the molecular formula C47H59F3N6O16 and a molecular weight of 1021.01 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
• PubChem CID: 11480156
• Molecular Formula: C47H59F3N6O16
• Molecular Weight: 1021.01 g/mol
• Exact Mass: 1020.39
• IUPAC Name: (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1C[C@@H](NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
• InChI: InChI=1S/C45H58N6O14.C2HF3O2/c52-22-34(55)41(65-45-40(60)39(59)38(58)35(23-53)64-45)37(57)33(54)21-47-30-18-36(56)50-32(17-26-19-46-29-14-8-7-13-28(26)29)44(63)51-31(16-25-11-5-2-6-12-25)43(62)49-27(20-48-42(30)61)15-24-9-3-1-4-10-24;3-2(4,5)1(6)7/h1-14,19,27,30-35,37-41,45-47,52-55,57-60H,15-18,20-23H2,(H,48,61)(H,49,62)(H,50,56)(H,51,63);(H,6,7)/t27-,30-,31+,32+,33+,34-,35-,37-,38+,39+,40-,41-,45+;/m1./s1
• InChIKey: DRWWZODLWISXIF-SFMGURCLSA-N
• XLogP: -2.98
• TPSA: 361.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.01
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid (CID 11480156) is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@@H](NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.

What is the InChIKey of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?

The InChIKey is DRWWZODLWISXIF-SFMGURCLSA-N. The full InChI is InChI=1S/C45H58N6O14.C2HF3O2/c52-22-34(55)41(65-45-40(60)39(59)38(58)35(23-53)64-45)37(57)33(54)21-47-30-18-36(56)50-32(17-26-19-46-29-14-8-7-13-28(26)29)44(63)51-31(16-25-11-5-2-6-12-25)43(62)49-27(20-48-42(30)61)15-24-9-3-1-4-10-24;3-2(4,5)1(6)7/h1-14,19,27,30-35,37-41,45-47,52-55,57-60H,15-18,20-23H2,(H,48,61)(H,49,62)(H,50,56)(H,51,63);(H,6,7)/t27-,30-,31+,32+,33+,34-,35-,37-,38+,39+,40-,41-,45+;/m1./s1.

What are the key properties of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?

(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid has a molecular weight of 1021.01 g/mol, XLogP of -2.98, 16 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11480156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).