(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

C26H35N3O6 — CID 123744339

IUPAC(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
SMILESNCCC1CC=CCC/C=C/C(NOCC(=O)N2CCCCC2)=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H35N3O6/c27-12-11-22-10-6-3-1-2-5-9-20(28-34-18-24(32)29-13-7-4-8-14-29)15-19-16-21(30)17-23(31)25(19)26(33)35-22/h3,5-6,9,15-17,22,28,30-31H,1-2,4,7-8,10-14,18,27H2/b6-3?,9-5+,20-15-
InChIKeyZNGQRKCUQRPTJU-XVIRWDONSA-N
MW485.58 g/mol
LogP3.14
Rot. Bonds6

About (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 123744339) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

Compound Name(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
PubChem CID123744339
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
SMILESNCCC1CC=CCC/C=C/C(NOCC(=O)N2CCCCC2)=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H35N3O6/c27-12-11-22-10-6-3-1-2-5-9-20(28-34-18-24(32)29-13-7-4-8-14-29)15-19-16-21(30)17-23(31)25(19)26(33)35-22/h3,5-6,9,15-17,22,28,30-31H,1-2,4,7-8,10-14,18,27H2/b6-3?,9-5+,20-15-
InChIKeyZNGQRKCUQRPTJU-XVIRWDONSA-N
XLogP3.14
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(10E,12Z)-12-[[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]amino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123221044
2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123273652
2-[[(4S,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123454676
(10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123191354
(12Z)-16,18-dihydroxy-12-[[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123287797
(6E,10E,12Z)-4-(2-aminoethyl)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421999
(10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123497777
N-(cyclohexylmethyl)-2-[[(12Z)-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetamide
CID 123175335
N-(cyclohexylmethyl)-2-[[(10E,12Z)-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetamide
CID 123378298
(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 147122779
(4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123229455
(6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421941

Frequently Asked Questions

What is the IUPAC name of (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The IUPAC name of (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 123744339) is (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.
What is the SMILES notation for (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The canonical SMILES for (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is NCCC1CC=CCC/C=C/C(NOCC(=O)N2CCCCC2)=C/c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The InChIKey is ZNGQRKCUQRPTJU-XVIRWDONSA-N. The full InChI is InChI=1S/C26H35N3O6/c27-12-11-22-10-6-3-1-2-5-9-20(28-34-18-24(32)29-13-7-4-8-14-29)15-19-16-21(30)17-23(31)25(19)26(33)35-22/h3,5-6,9,15-17,22,28,30-31H,1-2,4,7-8,10-14,18,27H2/b6-3?,9-5+,20-15-.
What are the key properties of (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 485.58 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 123744339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).