[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid

C46H89NO16 — CID 171548488

IUPAC[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid
SMILESCC(O)(O)CCCCCCCC(CCCCCC(O)(O)O)C(=O)OC1CCC2(CCN(CCCCO)CC2)C1.O=C(O)C(CCCCCCCC(O)(O)O)CCCCCC(O)(O)O
InChIInChI=1S/C30H57NO8.C16H32O8/c1-28(34,35)15-8-4-2-3-6-12-25(13-7-5-9-16-30(36,37)38)27(33)39-26-14-17-29(24-26)18-21-31(22-19-29)20-10-11-23-32;17-14(18)13(10-6-4-8-12-16(22,23)24)9-5-2-1-3-7-11-15(19,20)21/h25-26,32,34-38H,2-24H2,1H3;13,19-24H,1-12H2,(H,17,18)
InChIKeyQMBDNVHGDBMPTA-UHFFFAOYSA-N
MW912.21 g/mol
LogP4.20
Rot. Bonds35

About [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid

[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid (PubChem CID 171548488) has the molecular formula C46H89NO16 and a molecular weight of 912.21 g/mol. Its IUPAC name is [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid.

Molecular Properties

Compound Name[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid
PubChem CID171548488
Molecular FormulaC46H89NO16
Molecular Weight912.21 g/mol
Exact Mass911.62
IUPAC Name[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid
SMILESCC(O)(O)CCCCCCCC(CCCCCC(O)(O)O)C(=O)OC1CCC2(CCN(CCCCO)CC2)C1.O=C(O)C(CCCCCCCC(O)(O)O)CCCCCC(O)(O)O
InChIInChI=1S/C30H57NO8.C16H32O8/c1-28(34,35)15-8-4-2-3-6-12-25(13-7-5-9-16-30(36,37)38)27(33)39-26-14-17-29(24-26)18-21-31(22-19-29)20-10-11-23-32;17-14(18)13(10-6-4-8-12-16(22,23)24)9-5-2-1-3-7-11-15(19,20)21/h25-26,32,34-38H,2-24H2,1H3;13,19-24H,1-12H2,(H,17,18)
InChIKeyQMBDNVHGDBMPTA-UHFFFAOYSA-N
XLogP4.20
TPSA309.60 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.21
LogP ≤ 54.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid?
The IUPAC name of [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid (CID 171548488) is [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid.
What is the SMILES notation for [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid?
The canonical SMILES for [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid is CC(O)(O)CCCCCCCC(CCCCCC(O)(O)O)C(=O)OC1CCC2(CCN(CCCCO)CC2)C1.O=C(O)C(CCCCCCCC(O)(O)O)CCCCCC(O)(O)O.
What is the InChIKey of [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid?
The InChIKey is QMBDNVHGDBMPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO8.C16H32O8/c1-28(34,35)15-8-4-2-3-6-12-25(13-7-5-9-16-30(36,37)38)27(33)39-26-14-17-29(24-26)18-21-31(22-19-29)20-10-11-23-32;17-14(18)13(10-6-4-8-12-16(22,23)24)9-5-2-1-3-7-11-15(19,20)21/h25-26,32,34-38H,2-24H2,1H3;13,19-24H,1-12H2,(H,17,18).
What are the key properties of [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid?
[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid has a molecular weight of 912.21 g/mol, XLogP of 4.20, 35 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid is sourced from PubChem (CID 171548488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).