(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

C49H53N3O5 — CID 162791806

IUPAC(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1)CCc1ccccc1
InChIInChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,52,54-55H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/b13-7+/t33-,42-/m1/s1
InChIKeyMVDDEGWKYOAHIZ-VHRRDRCBSA-N
MW763.98 g/mol
LogP8.77
Rot. Bonds17

About (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162791806) has the molecular formula C49H53N3O5 and a molecular weight of 763.98 g/mol. Its IUPAC name is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.

Molecular Properties

Compound Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
PubChem CID162791806
Molecular FormulaC49H53N3O5
Molecular Weight763.98 g/mol
Exact Mass763.40
IUPAC Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1)CCc1ccccc1
InChIInChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,52,54-55H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/b13-7+/t33-,42-/m1/s1
InChIKeyMVDDEGWKYOAHIZ-VHRRDRCBSA-N
XLogP8.77
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 58.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (CID 162791806) is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.
What is the SMILES notation for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The canonical SMILES for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1)CCc1ccccc1.
What is the InChIKey of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The InChIKey is MVDDEGWKYOAHIZ-VHRRDRCBSA-N. The full InChI is InChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,52,54-55H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/b13-7+/t33-,42-/m1/s1.
What are the key properties of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 763.98 g/mol, XLogP of 8.77, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162791806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).