[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate

C50H48N4O9 — CID 146458098

IUPAC[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C50H48N4O9/c55-45(21-17-31-25-51-39-13-5-1-9-35(31)39)59-29-43(61-46(56)22-18-32-26-52-40-14-6-2-10-36(32)40)49-50(63-48(58)24-20-34-28-54-42-16-8-4-12-38(34)42)44(30-60-49)62-47(57)23-19-33-27-53-41-15-7-3-11-37(33)41/h1-16,25-28,43-44,49-54H,17-24,29-30H2/t43?,44-,49+,50+/m0/s1
InChIKeyJZMYMCLAQSEKOV-SNFLBQTASA-N
MW848.95 g/mol
LogP8.12
Rot. Bonds18

About [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate

[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 146458098) has the molecular formula C50H48N4O9 and a molecular weight of 848.95 g/mol. Its IUPAC name is [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID146458098
Molecular FormulaC50H48N4O9
Molecular Weight848.95 g/mol
Exact Mass848.34
IUPAC Name[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C50H48N4O9/c55-45(21-17-31-25-51-39-13-5-1-9-35(31)39)59-29-43(61-46(56)22-18-32-26-52-40-14-6-2-10-36(32)40)49-50(63-48(58)24-20-34-28-54-42-16-8-4-12-38(34)42)44(30-60-49)62-47(57)23-19-33-27-53-41-15-7-3-11-37(33)41/h1-16,25-28,43-44,49-54H,17-24,29-30H2/t43?,44-,49+,50+/m0/s1
InChIKeyJZMYMCLAQSEKOV-SNFLBQTASA-N
XLogP8.12
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate (CID 146458098) is [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)[C@H]1OC[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is JZMYMCLAQSEKOV-SNFLBQTASA-N. The full InChI is InChI=1S/C50H48N4O9/c55-45(21-17-31-25-51-39-13-5-1-9-35(31)39)59-29-43(61-46(56)22-18-32-26-52-40-14-6-2-10-36(32)40)49-50(63-48(58)24-20-34-28-54-42-16-8-4-12-38(34)42)44(30-60-49)62-47(57)23-19-33-27-53-41-15-7-3-11-37(33)41/h1-16,25-28,43-44,49-54H,17-24,29-30H2/t43?,44-,49+,50+/m0/s1.
What are the key properties of [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate?
[2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 848.95 g/mol, XLogP of 8.12, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,4S)-3,4-bis[3-(1H-indol-3-yl)propanoyloxy]oxolan-2-yl]-2-[3-(1H-indol-3-yl)propanoyloxy]ethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146458098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).