2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C64H59N3O20 — CID 158159823

About 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 158159823) has the molecular formula C64H59N3O20 and a molecular weight of 1190.18 g/mol. Its IUPAC name is 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• PubChem CID: 158159823
• Molecular Formula: C64H59N3O20
• Molecular Weight: 1190.18 g/mol
• Exact Mass: 1189.37
• IUPAC Name: 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[C@@H](OC(=O)CC2=CCc3ccccc32)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.O=C(O)CC1=CCc2ccccc21.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H39N3O11.C11H10O2.C6H10O7/c51-38(19-27-18-17-26-9-1-2-10-31(26)27)57-42-43(58-39(52)20-28-23-48-35-14-6-3-11-32(28)35)45(59-40(53)21-29-24-49-36-15-7-4-12-33(29)36)47(61-44(42)46(55)56)60-41(54)22-30-25-50-37-16-8-5-13-34(30)37;12-11(13)7-9-6-5-8-3-1-2-4-10(8)9;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-16,18,23-25,42-45,47-50H,17,19-22H2,(H,55,56);1-4,6H,5,7H2,(H,12,13);1-4,6-9,12H,(H,10,11)/t42-,43-,44-,45+,47?;;1-,2-,3+,4-,6-/m0.0/s1
• InChIKey: FWDBFQBPONMOJP-FURDPLCQSA-N
• XLogP: 5.25
• TPSA: 363.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1190.18
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The IUPAC name of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 158159823) is 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The canonical SMILES for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is O=C(Cc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[C@@H](OC(=O)CC2=CCc3ccccc32)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.O=C(O)CC1=CCc2ccccc21.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The InChIKey is FWDBFQBPONMOJP-FURDPLCQSA-N. The full InChI is InChI=1S/C47H39N3O11.C11H10O2.C6H10O7/c51-38(19-27-18-17-26-9-1-2-10-31(26)27)57-42-43(58-39(52)20-28-23-48-35-14-6-3-11-32(28)35)45(59-40(53)21-29-24-49-36-15-7-4-12-33(29)36)47(61-44(42)46(55)56)60-41(54)22-30-25-50-37-16-8-5-13-34(30)37;12-11(13)7-9-6-5-8-3-1-2-4-10(8)9;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-16,18,23-25,42-45,47-50H,17,19-22H2,(H,55,56);1-4,6H,5,7H2,(H,12,13);1-4,6-9,12H,(H,10,11)/t42-,43-,44-,45+,47?;;1-,2-,3+,4-,6-/m0.0/s1.

What are the key properties of 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 1190.18 g/mol, XLogP of 5.25, 16 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-inden-1-yl)acetic acid;(2S,3S,4S,5R)-3-[2-(3H-inden-1-yl)acetyl]oxy-4,5,6-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158159823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).