[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate

C46H40N4O9 — CID 146458117

IUPAC[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)55-25-39(57-42(52)18-28-22-48-36-14-6-2-10-32(28)36)45-46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-56-45)58-43(53)19-29-23-49-37-15-7-3-11-33(29)37/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39-,40+,45-,46-/m1/s1
InChIKeyOUBPCTZQEDIQEJ-YPZHDCAASA-N
MW792.85 g/mol
LogP6.56
Rot. Bonds14

About [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate

[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 146458117) has the molecular formula C46H40N4O9 and a molecular weight of 792.85 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate
PubChem CID146458117
Molecular FormulaC46H40N4O9
Molecular Weight792.85 g/mol
Exact Mass792.28
IUPAC Name[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)55-25-39(57-42(52)18-28-22-48-36-14-6-2-10-32(28)36)45-46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-56-45)58-43(53)19-29-23-49-37-15-7-3-11-33(29)37/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39-,40+,45-,46-/m1/s1
InChIKeyOUBPCTZQEDIQEJ-YPZHDCAASA-N
XLogP6.56
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate (CID 146458117) is [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is OUBPCTZQEDIQEJ-YPZHDCAASA-N. The full InChI is InChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)55-25-39(57-42(52)18-28-22-48-36-14-6-2-10-32(28)36)45-46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-56-45)58-43(53)19-29-23-49-37-15-7-3-11-33(29)37/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39-,40+,45-,46-/m1/s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate?
[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 792.85 g/mol, XLogP of 6.56, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 146458117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).