(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate

C31H37N3O12 — CID 123322574

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate
SMILESO=C(CCC12CC3CC(CCC(=O)On4c(O)ccc4O)(C1)CC(CCC(=O)On1c(O)ccc1O)(C3)C2)On1c(O)ccc1O
InChIInChI=1S/C31H37N3O12/c35-20-1-2-21(36)32(20)44-26(41)7-10-29-13-19-14-30(16-29,11-8-27(42)45-33-22(37)3-4-23(33)38)18-31(15-19,17-29)12-9-28(43)46-34-24(39)5-6-25(34)40/h1-6,19,35-40H,7-18H2
InChIKeyBNKNNODDURZAGW-UHFFFAOYSA-N
MW643.65 g/mol
LogP2.89
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate (PubChem CID 123322574) has the molecular formula C31H37N3O12 and a molecular weight of 643.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate
PubChem CID123322574
Molecular FormulaC31H37N3O12
Molecular Weight643.65 g/mol
Exact Mass643.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate
SMILESO=C(CCC12CC3CC(CCC(=O)On4c(O)ccc4O)(C1)CC(CCC(=O)On1c(O)ccc1O)(C3)C2)On1c(O)ccc1O
InChIInChI=1S/C31H37N3O12/c35-20-1-2-21(36)32(20)44-26(41)7-10-29-13-19-14-30(16-29,11-8-27(42)45-33-22(37)3-4-23(33)38)18-31(15-19,17-29)12-9-28(43)46-34-24(39)5-6-25(34)40/h1-6,19,35-40H,7-18H2
InChIKeyBNKNNODDURZAGW-UHFFFAOYSA-N
XLogP2.89
TPSA215.07 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate (CID 123322574) is (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate is O=C(CCC12CC3CC(CCC(=O)On4c(O)ccc4O)(C1)CC(CCC(=O)On1c(O)ccc1O)(C3)C2)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate?
The InChIKey is BNKNNODDURZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O12/c35-20-1-2-21(36)32(20)44-26(41)7-10-29-13-19-14-30(16-29,11-8-27(42)45-33-22(37)3-4-23(33)38)18-31(15-19,17-29)12-9-28(43)46-34-24(39)5-6-25(34)40/h1-6,19,35-40H,7-18H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate has a molecular weight of 643.65 g/mol, XLogP of 2.89, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate is sourced from PubChem (CID 123322574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).