(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C25H34N2O6 — CID 91164973

IUPAC(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H34N2O6/c1-15-6-7-21(29)24(31)20(28)5-3-4-18-12-19(27-14-17-8-10-26-11-9-17)13-22(30)23(18)25(32)33-16(15)2/h12-13,15-17,26-27,30H,3-11,14H2,1-2H3/t15-,16+/m1/s1
InChIKeyJYUFANFOLIBGGN-CVEARBPZSA-N
MW458.56 g/mol
LogP2.81
Rot. Bonds3

About (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91164973) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91164973
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H34N2O6/c1-15-6-7-21(29)24(31)20(28)5-3-4-18-12-19(27-14-17-8-10-26-11-9-17)13-22(30)23(18)25(32)33-16(15)2/h12-13,15-17,26-27,30H,3-11,14H2,1-2H3/t15-,16+/m1/s1
InChIKeyJYUFANFOLIBGGN-CVEARBPZSA-N
XLogP2.81
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91164973) is (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is JYUFANFOLIBGGN-CVEARBPZSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-15-6-7-21(29)24(31)20(28)5-3-4-18-12-19(27-14-17-8-10-26-11-9-17)13-22(30)23(18)25(32)33-16(15)2/h12-13,15-17,26-27,30H,3-11,14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 458.56 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91164973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).