[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate

C38H37N3O8 — CID 146458100

IUPAC[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)O[C@H]1[C@@H](OC(=O)CCc2c[nH]c3ccccc23)COC(O)[C@@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C38H37N3O8/c42-33(16-13-23-19-39-29-10-4-1-7-26(23)29)47-32-22-46-38(45)37(49-35(44)18-15-25-21-41-31-12-6-3-9-28(25)31)36(32)48-34(43)17-14-24-20-40-30-11-5-2-8-27(24)30/h1-12,19-21,32,36-41,45H,13-18,22H2/t32-,36-,37+,38?/m0/s1
InChIKeyAIFAZVVLAXXGLY-LCLBOEQNSA-N
MW663.73 g/mol
LogP5.41
Rot. Bonds12

About [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate

[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 146458100) has the molecular formula C38H37N3O8 and a molecular weight of 663.73 g/mol. Its IUPAC name is [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID146458100
Molecular FormulaC38H37N3O8
Molecular Weight663.73 g/mol
Exact Mass663.26
IUPAC Name[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)O[C@H]1[C@@H](OC(=O)CCc2c[nH]c3ccccc23)COC(O)[C@@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C38H37N3O8/c42-33(16-13-23-19-39-29-10-4-1-7-26(23)29)47-32-22-46-38(45)37(49-35(44)18-15-25-21-41-31-12-6-3-9-28(25)31)36(32)48-34(43)17-14-24-20-40-30-11-5-2-8-27(24)30/h1-12,19-21,32,36-41,45H,13-18,22H2/t32-,36-,37+,38?/m0/s1
InChIKeyAIFAZVVLAXXGLY-LCLBOEQNSA-N
XLogP5.41
TPSA155.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (CID 146458100) is [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)O[C@H]1[C@@H](OC(=O)CCc2c[nH]c3ccccc23)COC(O)[C@@H]1OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is AIFAZVVLAXXGLY-LCLBOEQNSA-N. The full InChI is InChI=1S/C38H37N3O8/c42-33(16-13-23-19-39-29-10-4-1-7-26(23)29)47-32-22-46-38(45)37(49-35(44)18-15-25-21-41-31-12-6-3-9-28(25)31)36(32)48-34(43)17-14-24-20-40-30-11-5-2-8-27(24)30/h1-12,19-21,32,36-41,45H,13-18,22H2/t32-,36-,37+,38?/m0/s1.
What are the key properties of [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 663.73 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146458100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).