(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

C27H33ClN2O7 — CID 123603615

IUPAC(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
SMILESC=CCOC1C=CCCOC(=O)c2c(O)cc(O)c(Cl)c2/C=C(\NOCC(=O)N2CCCCC2)C=CC1
InChIInChI=1S/C27H33ClN2O7/c1-2-14-35-20-10-4-7-15-36-27(34)25-21(26(28)23(32)17-22(25)31)16-19(9-8-11-20)29-37-18-24(33)30-12-5-3-6-13-30/h2,4,8-10,16-17,20,29,31-32H,1,3,5-7,11-15,18H2/b9-8?,10-4?,19-16-
InChIKeyOWCZYFSDMNTIPT-ZCCHDAMISA-N
MW533.02 g/mol
LogP4.26
Rot. Bonds7

About (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 123603615) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

Compound Name(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
PubChem CID123603615
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
SMILESC=CCOC1C=CCCOC(=O)c2c(O)cc(O)c(Cl)c2/C=C(\NOCC(=O)N2CCCCC2)C=CC1
InChIInChI=1S/C27H33ClN2O7/c1-2-14-35-20-10-4-7-15-36-27(34)25-21(26(28)23(32)17-22(25)31)16-19(9-8-11-20)29-37-18-24(33)30-12-5-3-6-13-30/h2,4,8-10,16-17,20,29,31-32H,1,3,5-7,11-15,18H2/b9-8?,10-4?,19-16-
InChIKeyOWCZYFSDMNTIPT-ZCCHDAMISA-N
XLogP4.26
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 54.26
H-Bond Donors ≤ 53
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'}

Analyze (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The IUPAC name of (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 123603615) is (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.
What is the SMILES notation for (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The canonical SMILES for (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is C=CCOC1C=CCCOC(=O)c2c(O)cc(O)c(Cl)c2/C=C(\NOCC(=O)N2CCCCC2)C=CC1.
What is the InChIKey of (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
The InChIKey is OWCZYFSDMNTIPT-ZCCHDAMISA-N. The full InChI is InChI=1S/C27H33ClN2O7/c1-2-14-35-20-10-4-7-15-36-27(34)25-21(26(28)23(32)17-22(25)31)16-19(9-8-11-20)29-37-18-24(33)30-12-5-3-6-13-30/h2,4,8-10,16-17,20,29,31-32H,1,3,5-7,11-15,18H2/b9-8?,10-4?,19-16-.
What are the key properties of (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?
(12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 533.02 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-15-chloro-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 123603615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).