[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate

C50H48N4O9 — CID 146458116

IUPAC[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESC[C@@H]1OC(OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C50H48N4O9/c1-30-47(60-43(55)22-18-31-26-51-39-14-6-2-10-35(31)39)48(61-44(56)23-19-32-27-52-40-15-7-3-11-36(32)40)49(62-45(57)24-20-33-28-53-41-16-8-4-12-37(33)41)50(59-30)63-46(58)25-21-34-29-54-42-17-9-5-13-38(34)42/h2-17,26-30,47-54H,18-25H2,1H3/t30-,47-,48+,49+,50?/m0/s1
InChIKeyXVDZSGVZNZKEDF-AUOTWGFASA-N
MW848.95 g/mol
LogP8.47
Rot. Bonds16

About [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate

[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 146458116) has the molecular formula C50H48N4O9 and a molecular weight of 848.95 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID146458116
Molecular FormulaC50H48N4O9
Molecular Weight848.95 g/mol
Exact Mass848.34
IUPAC Name[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESC[C@@H]1OC(OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C50H48N4O9/c1-30-47(60-43(55)22-18-31-26-51-39-14-6-2-10-35(31)39)48(61-44(56)23-19-32-27-52-40-15-7-3-11-36(32)40)49(62-45(57)24-20-33-28-53-41-16-8-4-12-37(33)41)50(59-30)63-46(58)25-21-34-29-54-42-17-9-5-13-38(34)42/h2-17,26-30,47-54H,18-25H2,1H3/t30-,47-,48+,49+,50?/m0/s1
InChIKeyXVDZSGVZNZKEDF-AUOTWGFASA-N
XLogP8.47
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate (CID 146458116) is [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate is C[C@@H]1OC(OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is XVDZSGVZNZKEDF-AUOTWGFASA-N. The full InChI is InChI=1S/C50H48N4O9/c1-30-47(60-43(55)22-18-31-26-51-39-14-6-2-10-35(31)39)48(61-44(56)23-19-32-27-52-40-15-7-3-11-36(32)40)49(62-45(57)24-20-33-28-53-41-16-8-4-12-37(33)41)50(59-30)63-46(58)25-21-34-29-54-42-17-9-5-13-38(34)42/h2-17,26-30,47-54H,18-25H2,1H3/t30-,47-,48+,49+,50?/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate?
[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 848.95 g/mol, XLogP of 8.47, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).